Molecule SMILES: CCC12CN1C(C2)C=O
Rotational constants A, B, C (GHz): 3.11655, 1.07088, 0.92238
Dipole moment mu (Debye): 2.7175
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1337.3811
Zero-point vibrational energy (Hartree): 0.169477
Internal energy at 0 K (Hartree): -403.118045
Internal energy at 298.15 K (Hartree): -403.108919
Enthalpy at 298.15 K (Hartree): -403.107975
Free energy at 298.15 K (Hartree): -403.152646
Heat capacity at 298.15 K (cal/mol K): 33.564
Atomization energy at 0 K (kcal/mol): -1907.124097782
Atomization energy at 298.15 K (kcal/mol): -1919.1728980911
Atomization enthalpy at 298.15 K (kcal/mol): -1930.434802114
Atomization free energy at 298.15 K (kcal/mol): -1772.588050709