Molecule SMILES: C1C=CCN1CC=O
Rotational constants A, B, C (GHz): 6.03843, 1.13967, 1.00291
Dipole moment mu (Debye): 2.9532
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 1133.5756
Zero-point vibrational energy (Hartree): 0.141452
Internal energy at 0 K (Hartree): -363.859907
Internal energy at 298.15 K (Hartree): -363.852065
Enthalpy at 298.15 K (Hartree): -363.85112
Free energy at 298.15 K (Hartree): -363.893034
Heat capacity at 298.15 K (cal/mol K): 27.912
Atomization energy at 0 K (kcal/mol): -1649.330850402
Atomization energy at 298.15 K (kcal/mol): -1659.519086526
Atomization enthalpy at 298.15 K (kcal/mol): -1669.002002534
Atomization free energy at 298.15 K (kcal/mol): -1536.36793524