Molecule SMILES: CC12CCC1CN=CO2
Rotational constants A, B, C (GHz): 2.39386, 1.75385, 1.45805
Dipole moment mu (Debye): 2.344
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1014.9849
Zero-point vibrational energy (Hartree): 0.172343
Internal energy at 0 K (Hartree): -403.161287
Internal energy at 298.15 K (Hartree): -403.153238
Enthalpy at 298.15 K (Hartree): -403.152294
Free energy at 298.15 K (Hartree): -403.193749
Heat capacity at 298.15 K (cal/mol K): 31.539
Atomization energy at 0 K (kcal/mol): -1934.2588419601
Atomization energy at 298.15 K (kcal/mol): -1946.9834694621
Atomization enthalpy at 298.15 K (kcal/mol): -1958.245373485
Atomization free energy at 298.15 K (kcal/mol): -1798.3805531361