Molecule SMILES: CCC1C2NC2CC1=O
Rotational constants A, B, C (GHz): 2.71831, 1.42679, 1.05181
Dipole moment mu (Debye): 3.8542
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1188.9115
Zero-point vibrational energy (Hartree): 0.171642
Internal energy at 0 K (Hartree): -403.161486
Internal energy at 298.15 K (Hartree): -403.152966
Enthalpy at 298.15 K (Hartree): -403.152021
Free energy at 298.15 K (Hartree): -403.194926
Heat capacity at 298.15 K (cal/mol K): 32.587
Atomization energy at 0 K (kcal/mol): -1934.3837162511
Atomization energy at 298.15 K (kcal/mol): -1946.8127870141
Atomization enthalpy at 298.15 K (kcal/mol): -1958.074063528
Atomization free energy at 298.15 K (kcal/mol): -1799.119131229