Molecule SMILES: CCCn1c(=O)[nH]nn1
Rotational constants A, B, C (GHz): 3.36545, 1.05175, 0.85255
Dipole moment mu (Debye): 0.8262
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1351.9071
Zero-point vibrational energy (Hartree): 0.136667
Internal energy at 0 K (Hartree): -451.335696
Internal energy at 298.15 K (Hartree): -451.326943
Enthalpy at 298.15 K (Hartree): -451.325999
Free energy at 298.15 K (Hartree): -451.370557
Heat capacity at 298.15 K (cal/mol K): 30.818
Atomization energy at 0 K (kcal/mol): -1597.889545109
Atomization energy at 298.15 K (kcal/mol): -1607.504865516
Atomization enthalpy at 298.15 K (kcal/mol): -1616.9877815241
Atomization free energy at 298.15 K (kcal/mol): -1482.648772277