Molecule SMILES: OC1CC2CCN2C1=O
Rotational constants A, B, C (GHz): 2.97521, 1.53799, 1.13232
Dipole moment mu (Debye): 3.8434
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1075.5326
Zero-point vibrational energy (Hartree): 0.149871
Internal energy at 0 K (Hartree): -439.10791
Internal energy at 298.15 K (Hartree): -439.100257
Enthalpy at 298.15 K (Hartree): -439.099313
Free energy at 298.15 K (Hartree): -439.140197
Heat capacity at 298.15 K (cal/mol K): 29.579
Atomization energy at 0 K (kcal/mol): -1764.4310612181
Atomization energy at 298.15 K (kcal/mol): -1775.6264492871
Atomization enthalpy at 298.15 K (kcal/mol): -1785.7023613
Atomization free energy at 298.15 K (kcal/mol): -1641.557896419