Molecule SMILES: CCC12CN1CC2C=O
Rotational constants A, B, C (GHz): 1.92398, 1.57228, 1.02104
Dipole moment mu (Debye): 1.5306
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 1229.0438
Zero-point vibrational energy (Hartree): 0.169856
Internal energy at 0 K (Hartree): -403.11467
Internal energy at 298.15 K (Hartree): -403.105506
Enthalpy at 298.15 K (Hartree): -403.104562
Free energy at 298.15 K (Hartree): -403.149606
Heat capacity at 298.15 K (cal/mol K): 33.541
Atomization energy at 0 K (kcal/mol): -1905.006254907
Atomization energy at 298.15 K (kcal/mol): -1917.0312098741
Atomization enthalpy at 298.15 K (kcal/mol): -1928.293113897
Atomization free energy at 298.15 K (kcal/mol): -1770.680423349