Molecule SMILES: OC12CN3CCC1CC23
Rotational constants A, B, C (GHz): 2.70332, 1.85141, 1.63109
Dipole moment mu (Debye): 2.2832
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2045
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 931.7136
Zero-point vibrational energy (Hartree): 0.173853
Internal energy at 0 K (Hartree): -403.104364
Internal energy at 298.15 K (Hartree): -403.097287
Enthalpy at 298.15 K (Hartree): -403.096343
Free energy at 298.15 K (Hartree): -403.135174
Heat capacity at 298.15 K (cal/mol K): 30.155
Atomization energy at 0 K (kcal/mol): -1898.539147153
Atomization energy at 298.15 K (kcal/mol): -1911.8737134031
Atomization enthalpy at 298.15 K (kcal/mol): -1923.135617426
Atomization free energy at 298.15 K (kcal/mol): -1761.624213461