Molecule SMILES: CCC12CC1CN=CO2
Rotational constants A, B, C (GHz): 3.26897, 1.3247, 1.09408
Dipole moment mu (Debye): 2.146
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1172.9046
Zero-point vibrational energy (Hartree): 0.171912
Internal energy at 0 K (Hartree): -403.155055
Internal energy at 298.15 K (Hartree): -403.146617
Enthalpy at 298.15 K (Hartree): -403.145673
Free energy at 298.15 K (Hartree): -403.18815
Heat capacity at 298.15 K (cal/mol K): 32.29
Atomization energy at 0 K (kcal/mol): -1930.3482058721
Atomization energy at 298.15 K (kcal/mol): -1942.8287323731
Atomization enthalpy at 298.15 K (kcal/mol): -1954.090636396
Atomization free energy at 298.15 K (kcal/mol): -1794.8671302451