Molecule SMILES: CC1=C(CCN1C)C=O
Rotational constants A, B, C (GHz): 2.98604, 1.20412, 0.88008
Dipole moment mu (Debye): 5.8526
Isotropic polarizability alpha (Bohr^3): 90.75
HOMO energy (Hartree): -0.1943
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.1716
Electronic spatial extent r2 (Bohr^2): 1323.9222
Zero-point vibrational energy (Hartree): 0.170516
Internal energy at 0 K (Hartree): -403.185214
Internal energy at 298.15 K (Hartree): -403.17566
Enthalpy at 298.15 K (Hartree): -403.174716
Free energy at 298.15 K (Hartree): -403.21961
Heat capacity at 298.15 K (cal/mol K): 34.338
Atomization energy at 0 K (kcal/mol): -1949.273249803
Atomization energy at 298.15 K (kcal/mol): -1961.0534762601
Atomization enthalpy at 298.15 K (kcal/mol): -1972.315380283
Atomization free energy at 298.15 K (kcal/mol): -1814.608563385