Molecule SMILES: CC12CC(C1)OC(=N)C2
Rotational constants A, B, C (GHz): 2.93802, 1.52925, 1.20892
Dipole moment mu (Debye): 3.3146
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1086.2345
Zero-point vibrational energy (Hartree): 0.172363
Internal energy at 0 K (Hartree): -403.164464
Internal energy at 298.15 K (Hartree): -403.156599
Enthalpy at 298.15 K (Hartree): -403.155655
Free energy at 298.15 K (Hartree): -403.196635
Heat capacity at 298.15 K (cal/mol K): 31.792
Atomization energy at 0 K (kcal/mol): -1936.2524380531
Atomization energy at 298.15 K (kcal/mol): -1949.0925272111
Atomization enthalpy at 298.15 K (kcal/mol): -1960.354431234
Atomization free energy at 298.15 K (kcal/mol): -1800.1915441101