Molecule SMILES: CCN1C=C(CC1=O)C
Rotational constants A, B, C (GHz): 2.61426, 1.22436, 0.89442
Dipole moment mu (Debye): 3.2686
Isotropic polarizability alpha (Bohr^3): 84.19
HOMO energy (Hartree): -0.1999
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1358.8181
Zero-point vibrational energy (Hartree): 0.170253
Internal energy at 0 K (Hartree): -403.210075
Internal energy at 298.15 K (Hartree): -403.200583
Enthalpy at 298.15 K (Hartree): -403.199639
Free energy at 298.15 K (Hartree): -403.244829
Heat capacity at 298.15 K (cal/mol K): 34.625
Atomization energy at 0 K (kcal/mol): -1964.8737510521
Atomization energy at 298.15 K (kcal/mol): -1976.6928830671
Atomization enthalpy at 298.15 K (kcal/mol): -1987.95478709
Atomization free energy at 298.15 K (kcal/mol): -1830.433712856