Molecule SMILES: CC1N2CC2C=C1C=O
Rotational constants A, B, C (GHz): 3.11956, 1.41442, 1.07492
Dipole moment mu (Debye): 3.0791
Isotropic polarizability alpha (Bohr^3): 80.9
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0636
HOMO-LUMO gap (Hartree): 0.1693
Electronic spatial extent r2 (Bohr^2): 1117.2708
Zero-point vibrational energy (Hartree): 0.14799
Internal energy at 0 K (Hartree): -401.944544
Internal energy at 298.15 K (Hartree): -401.936566
Enthalpy at 298.15 K (Hartree): -401.935621
Free energy at 298.15 K (Hartree): -401.976948
Heat capacity at 298.15 K (cal/mol K): 30.639
Atomization energy at 0 K (kcal/mol): -1798.593278687
Atomization energy at 298.15 K (kcal/mol): -1809.5853538401
Atomization enthalpy at 298.15 K (kcal/mol): -1819.660638344
Atomization free energy at 298.15 K (kcal/mol): -1676.049556113