Molecule SMILES: OC1C2CC1C1CN1C2
Rotational constants A, B, C (GHz): 3.04403, 1.53064, 1.41054
Dipole moment mu (Debye): 1.5361
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 1007.1313
Zero-point vibrational energy (Hartree): 0.17375
Internal energy at 0 K (Hartree): -403.103183
Internal energy at 298.15 K (Hartree): -403.095934
Enthalpy at 298.15 K (Hartree): -403.094989
Free energy at 298.15 K (Hartree): -403.13427
Heat capacity at 298.15 K (cal/mol K): 30.423
Atomization energy at 0 K (kcal/mol): -1897.7980590241
Atomization energy at 298.15 K (kcal/mol): -1911.0246937261
Atomization enthalpy at 298.15 K (kcal/mol): -1922.28597024
Atomization free energy at 298.15 K (kcal/mol): -1761.0569453251