Molecule SMILES: CC1(CC=CC1)C(N)=O
Rotational constants A, B, C (GHz): 2.75106, 1.30294, 1.19639
Dipole moment mu (Debye): 3.2738
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1143.7794
Zero-point vibrational energy (Hartree): 0.170705
Internal energy at 0 K (Hartree): -403.200958
Internal energy at 298.15 K (Hartree): -403.191531
Enthalpy at 298.15 K (Hartree): -403.190587
Free energy at 298.15 K (Hartree): -403.235823
Heat capacity at 298.15 K (cal/mol K): 35.16
Atomization energy at 0 K (kcal/mol): -1959.1527514991
Atomization energy at 298.15 K (kcal/mol): -1971.0126715991
Atomization enthalpy at 298.15 K (kcal/mol): -1982.274575622
Atomization free energy at 298.15 K (kcal/mol): -1824.7823668021