Molecule SMILES: COC1CC1CC(N)=O
Rotational constants A, B, C (GHz): 3.83997, 0.78337, 0.70836
Dipole moment mu (Debye): 4.8765
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0422
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1618.3944
Zero-point vibrational energy (Hartree): 0.169139
Internal energy at 0 K (Hartree): -440.292594
Internal energy at 298.15 K (Hartree): -440.282339
Enthalpy at 298.15 K (Hartree): -440.281395
Free energy at 298.15 K (Hartree): -440.328939
Heat capacity at 298.15 K (cal/mol K): 36.423
Atomization energy at 0 K (kcal/mol): -1879.9793134601
Atomization energy at 298.15 K (kcal/mol): -1891.3190285991
Atomization enthalpy at 298.15 K (kcal/mol): -1902.580932622
Atomization free energy at 298.15 K (kcal/mol): -1746.2816184111