Molecule SMILES: O=CC1CC2C3CC1N23
Rotational constants A, B, C (GHz): 3.45781, 1.49791, 1.2634
Dipole moment mu (Debye): 2.172
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1008.0241
Zero-point vibrational energy (Hartree): 0.149461
Internal energy at 0 K (Hartree): -401.924235
Internal energy at 298.15 K (Hartree): -401.917032
Enthalpy at 298.15 K (Hartree): -401.916087
Free energy at 298.15 K (Hartree): -401.956173
Heat capacity at 298.15 K (cal/mol K): 28.037
Atomization energy at 0 K (kcal/mol): -1785.8491984061
Atomization energy at 298.15 K (kcal/mol): -1797.3275930341
Atomization enthalpy at 298.15 K (kcal/mol): -1807.402877538
Atomization free energy at 298.15 K (kcal/mol): -1663.013056638