Molecule SMILES: CC12CC(C1)C(=N)OC2
Rotational constants A, B, C (GHz): 3.46755, 1.41369, 1.20691
Dipole moment mu (Debye): 3.5312
Isotropic polarizability alpha (Bohr^3): 80.62
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 1089.085
Zero-point vibrational energy (Hartree): 0.172951
Internal energy at 0 K (Hartree): -403.164107
Internal energy at 298.15 K (Hartree): -403.156205
Enthalpy at 298.15 K (Hartree): -403.155261
Free energy at 298.15 K (Hartree): -403.196168
Heat capacity at 298.15 K (cal/mol K): 31.566
Atomization energy at 0 K (kcal/mol): -1936.0284173401
Atomization energy at 298.15 K (kcal/mol): -1948.8452886651
Atomization enthalpy at 298.15 K (kcal/mol): -1960.107192688
Atomization free energy at 298.15 K (kcal/mol): -1799.8984974071