Molecule SMILES: CCC1C2NC2C1=O
Rotational constants A, B, C (GHz): 3.22305, 1.83544, 1.3392
Dipole moment mu (Debye): 3.5793
Isotropic polarizability alpha (Bohr^3): 68.58
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 947.4774
Zero-point vibrational energy (Hartree): 0.14187
Internal energy at 0 K (Hartree): -363.83372
Internal energy at 298.15 K (Hartree): -363.825982
Enthalpy at 298.15 K (Hartree): -363.825038
Free energy at 298.15 K (Hartree): -363.865988
Heat capacity at 298.15 K (cal/mol K): 28.662
Atomization energy at 0 K (kcal/mol): -1632.8982722191
Atomization energy at 298.15 K (kcal/mol): -1643.1517692791
Atomization enthalpy at 298.15 K (kcal/mol): -1652.635312796
Atomization free energy at 298.15 K (kcal/mol): -1519.3963268261