Molecule SMILES: COC1CC(C1)C(N)=O
Rotational constants A, B, C (GHz): 4.4084, 0.83326, 0.8021
Dipole moment mu (Debye): 3.0327
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1493.2295
Zero-point vibrational energy (Hartree): 0.169833
Internal energy at 0 K (Hartree): -440.300945
Internal energy at 298.15 K (Hartree): -440.290866
Enthalpy at 298.15 K (Hartree): -440.289922
Free energy at 298.15 K (Hartree): -440.337476
Heat capacity at 298.15 K (cal/mol K): 35.511
Atomization energy at 0 K (kcal/mol): -1885.2196411191
Atomization energy at 298.15 K (kcal/mol): -1896.669797842
Atomization enthalpy at 298.15 K (kcal/mol): -1907.931701865
Atomization free energy at 298.15 K (kcal/mol): -1751.638662744