Molecule SMILES: CC12CC1OC(=N)C2
Rotational constants A, B, C (GHz): 4.28194, 1.72831, 1.44815
Dipole moment mu (Debye): 3.0745
Isotropic polarizability alpha (Bohr^3): 69.2
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 899.443
Zero-point vibrational energy (Hartree): 0.142977
Internal energy at 0 K (Hartree): -363.874716
Internal energy at 298.15 K (Hartree): -363.86754
Enthalpy at 298.15 K (Hartree): -363.866596
Free energy at 298.15 K (Hartree): -363.90594
Heat capacity at 298.15 K (cal/mol K): 27.976
Atomization energy at 0 K (kcal/mol): -1658.623631183
Atomization energy at 298.15 K (kcal/mol): -1669.2297883011
Atomization enthalpy at 298.15 K (kcal/mol): -1678.713331818
Atomization free energy at 298.15 K (kcal/mol): -1544.466566394