Molecule SMILES: CC1CC1COC(N)=O
Rotational constants A, B, C (GHz): 4.03246, 0.74582, 0.66834
Dipole moment mu (Debye): 2.4369
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0601
HOMO-LUMO gap (Hartree): 0.3214
Electronic spatial extent r2 (Bohr^2): 1699.9975
Zero-point vibrational energy (Hartree): 0.170027
Internal energy at 0 K (Hartree): -440.320736
Internal energy at 298.15 K (Hartree): -440.310665
Enthalpy at 298.15 K (Hartree): -440.309721
Free energy at 298.15 K (Hartree): -440.357461
Heat capacity at 298.15 K (cal/mol K): 36.041
Atomization energy at 0 K (kcal/mol): -1897.6386717381
Atomization energy at 298.15 K (kcal/mol): -1909.093848533
Atomization enthalpy at 298.15 K (kcal/mol): -1920.3557525561
Atomization free energy at 298.15 K (kcal/mol): -1764.1794301091