Molecule SMILES: O=CC1C2C3CCC1N23
Rotational constants A, B, C (GHz): 2.87846, 1.6831, 1.44434
Dipole moment mu (Debye): 1.3828
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 955.5509
Zero-point vibrational energy (Hartree): 0.14943
Internal energy at 0 K (Hartree): -401.925066
Internal energy at 298.15 K (Hartree): -401.917842
Enthalpy at 298.15 K (Hartree): -401.916898
Free energy at 298.15 K (Hartree): -401.957
Heat capacity at 298.15 K (cal/mol K): 28.095
Atomization energy at 0 K (kcal/mol): -1786.3706583851
Atomization energy at 298.15 K (kcal/mol): -1797.8358753241
Atomization enthalpy at 298.15 K (kcal/mol): -1807.911787337
Atomization free energy at 298.15 K (kcal/mol): -1663.5320065811