Molecule SMILES: C1CC2CC1CN=CO2
Rotational constants A, B, C (GHz): 2.28721, 2.02121, 1.50276
Dipole moment mu (Debye): 2.3804
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 969.6168
Zero-point vibrational energy (Hartree): 0.175049
Internal energy at 0 K (Hartree): -403.173885
Internal energy at 298.15 K (Hartree): -403.16654
Enthalpy at 298.15 K (Hartree): -403.165596
Free energy at 298.15 K (Hartree): -403.206032
Heat capacity at 298.15 K (cal/mol K): 29.207
Atomization energy at 0 K (kcal/mol): -1942.1642003421
Atomization energy at 298.15 K (kcal/mol): -1955.3305941801
Atomization enthalpy at 298.15 K (kcal/mol): -1966.592498203
Atomization free energy at 298.15 K (kcal/mol): -1806.0882461831