Molecule SMILES: O=CCC1C2C3C1CN23
Rotational constants A, B, C (GHz): 4.46671, 1.02093, 0.9555
Dipole moment mu (Debye): 1.2225
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1240.8151
Zero-point vibrational energy (Hartree): 0.147696
Internal energy at 0 K (Hartree): -401.882094
Internal energy at 298.15 K (Hartree): -401.874392
Enthalpy at 298.15 K (Hartree): -401.873447
Free energy at 298.15 K (Hartree): -401.915517
Heat capacity at 298.15 K (cal/mol K): 28.939
Atomization energy at 0 K (kcal/mol): -1759.4053416371
Atomization energy at 298.15 K (kcal/mol): -1770.5706092741
Atomization enthalpy at 298.15 K (kcal/mol): -1780.645893778
Atomization free energy at 298.15 K (kcal/mol): -1637.5010507341