Molecule SMILES: O=CC1CC1CN1CC1
Rotational constants A, B, C (GHz): 4.00475, 0.77008, 0.70767
Dipole moment mu (Debye): 3.1634
Isotropic polarizability alpha (Bohr^3): 82.06
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1611.2229
Zero-point vibrational energy (Hartree): 0.169918
Internal energy at 0 K (Hartree): -403.108756
Internal energy at 298.15 K (Hartree): -403.099645
Enthalpy at 298.15 K (Hartree): -403.098701
Free energy at 298.15 K (Hartree): -403.143653
Heat capacity at 298.15 K (cal/mol K): 33.308
Atomization energy at 0 K (kcal/mol): -1901.2951666811
Atomization energy at 298.15 K (kcal/mol): -1913.353379625
Atomization enthalpy at 298.15 K (kcal/mol): -1924.615283648
Atomization free energy at 298.15 K (kcal/mol): -1766.9448622721