Molecule SMILES: OC1CC=CC1N1CC1
Rotational constants A, B, C (GHz): 3.1716, 1.29034, 1.03629
Dipole moment mu (Debye): 2.7267
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1198.0842
Zero-point vibrational energy (Hartree): 0.171821
Internal energy at 0 K (Hartree): -403.1213
Internal energy at 298.15 K (Hartree): -403.113056
Enthalpy at 298.15 K (Hartree): -403.112111
Free energy at 298.15 K (Hartree): -403.154358
Heat capacity at 298.15 K (cal/mol K): 32.088
Atomization energy at 0 K (kcal/mol): -1909.1666395771
Atomization energy at 298.15 K (kcal/mol): -1921.7689028241
Atomization enthalpy at 298.15 K (kcal/mol): -1933.030179338
Atomization free energy at 298.15 K (kcal/mol): -1773.6623461171