Molecule SMILES: CCCC1C2N1CC2=O
Rotational constants A, B, C (GHz): 3.34783, 0.91298, 0.85347
Dipole moment mu (Debye): 2.6126
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1452.0236
Zero-point vibrational energy (Hartree): 0.170133
Internal energy at 0 K (Hartree): -403.123076
Internal energy at 298.15 K (Hartree): -403.114122
Enthalpy at 298.15 K (Hartree): -403.113178
Free energy at 298.15 K (Hartree): -403.157475
Heat capacity at 298.15 K (cal/mol K): 33.322
Atomization energy at 0 K (kcal/mol): -1910.2810955611
Atomization energy at 298.15 K (kcal/mol): -1922.4378274181
Atomization enthalpy at 298.15 K (kcal/mol): -1933.699731441
Atomization free energy at 298.15 K (kcal/mol): -1775.61829167