Molecule SMILES: O=CC1CC2CC3C1N23
Rotational constants A, B, C (GHz): 3.04467, 1.53874, 1.52065
Dipole moment mu (Debye): 1.0493
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 955.3542
Zero-point vibrational energy (Hartree): 0.149697
Internal energy at 0 K (Hartree): -401.926181
Internal energy at 298.15 K (Hartree): -401.919054
Enthalpy at 298.15 K (Hartree): -401.91811
Free energy at 298.15 K (Hartree): -401.958012
Heat capacity at 298.15 K (cal/mol K): 27.899
Atomization energy at 0 K (kcal/mol): -1787.0703309201
Atomization energy at 298.15 K (kcal/mol): -1798.5964162321
Atomization enthalpy at 298.15 K (kcal/mol): -1808.672328245
Atomization free energy at 298.15 K (kcal/mol): -1664.167045689