Molecule SMILES: CC12CC1(OC2=N)C=O
Rotational constants A, B, C (GHz): 2.90944, 1.3983, 1.16272
Dipole moment mu (Debye): 0.6563
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1074.415
Zero-point vibrational energy (Hartree): 0.122204
Internal energy at 0 K (Hartree): -437.872544
Internal energy at 298.15 K (Hartree): -437.864058
Enthalpy at 298.15 K (Hartree): -437.863113
Free energy at 298.15 K (Hartree): -437.905738
Heat capacity at 298.15 K (cal/mol K): 31.058
Atomization energy at 0 K (kcal/mol): -1617.0793978381
Atomization energy at 298.15 K (kcal/mol): -1625.974965422
Atomization enthalpy at 298.15 K (kcal/mol): -1634.864257916
Atomization free energy at 298.15 K (kcal/mol): -1508.146345474