Molecule SMILES: CCC1C2CN1C2C=O
Rotational constants A, B, C (GHz): 2.50703, 1.33532, 1.01875
Dipole moment mu (Debye): 3.3193
Isotropic polarizability alpha (Bohr^3): 80.63
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 1238.6104
Zero-point vibrational energy (Hartree): 0.170379
Internal energy at 0 K (Hartree): -403.070065
Internal energy at 298.15 K (Hartree): -403.061345
Enthalpy at 298.15 K (Hartree): -403.060401
Free energy at 298.15 K (Hartree): -403.103976
Heat capacity at 298.15 K (cal/mol K): 32.521
Atomization energy at 0 K (kcal/mol): -1877.016215962
Atomization energy at 298.15 K (kcal/mol): -1889.3197849251
Atomization enthalpy at 298.15 K (kcal/mol): -1900.581688948
Atomization free energy at 298.15 K (kcal/mol): -1742.0471876791