Molecule SMILES: CC12CC1(N=CO2)C#C
Rotational constants A, B, C (GHz): 2.67269, 1.66342, 1.26839
Dipole moment mu (Debye): 2.0138
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1010.894
Zero-point vibrational energy (Hartree): 0.122996
Internal energy at 0 K (Hartree): -400.715783
Internal energy at 298.15 K (Hartree): -400.707727
Enthalpy at 298.15 K (Hartree): -400.706783
Free energy at 298.15 K (Hartree): -400.74804
Heat capacity at 298.15 K (cal/mol K): 31.096
Atomization energy at 0 K (kcal/mol): -1655.386312252
Atomization energy at 298.15 K (kcal/mol): -1664.552336215
Atomization enthalpy at 298.15 K (kcal/mol): -1673.442256218
Atomization free energy at 298.15 K (kcal/mol): -1546.121307627