Molecule SMILES: CC1CC(O)(C1)C(N)=O
Rotational constants A, B, C (GHz): 3.02854, 1.17549, 0.98464
Dipole moment mu (Debye): 2.9236
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1268.2556
Zero-point vibrational energy (Hartree): 0.169272
Internal energy at 0 K (Hartree): -440.318593
Internal energy at 298.15 K (Hartree): -440.308644
Enthalpy at 298.15 K (Hartree): -440.3077
Free energy at 298.15 K (Hartree): -440.354897
Heat capacity at 298.15 K (cal/mol K): 37.033
Atomization energy at 0 K (kcal/mol): -1896.2939199511
Atomization energy at 298.15 K (kcal/mol): -1907.8256528441
Atomization enthalpy at 298.15 K (kcal/mol): -1919.0875568671
Atomization free energy at 298.15 K (kcal/mol): -1762.570497033