Molecule SMILES: CC1C=CCN1C(C)=O
Rotational constants A, B, C (GHz): 2.55273, 1.49003, 1.02597
Dipole moment mu (Debye): 3.5755
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1198.4277
Zero-point vibrational energy (Hartree): 0.170632
Internal energy at 0 K (Hartree): -403.198891
Internal energy at 298.15 K (Hartree): -403.18972
Enthalpy at 298.15 K (Hartree): -403.188776
Free energy at 298.15 K (Hartree): -403.232772
Heat capacity at 298.15 K (cal/mol K): 34.012
Atomization energy at 0 K (kcal/mol): -1957.855690396
Atomization energy at 298.15 K (kcal/mol): -1969.8762528001
Atomization enthalpy at 298.15 K (kcal/mol): -1981.138156823
Atomization free energy at 298.15 K (kcal/mol): -1822.8678368431