Molecule SMILES: CC12CC1C(CO2)C#C
Rotational constants A, B, C (GHz): 2.87207, 1.26473, 1.21423
Dipole moment mu (Debye): 1.114
Isotropic polarizability alpha (Bohr^3): 80.83
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1144.1958
Zero-point vibrational energy (Hartree): 0.158404
Internal energy at 0 K (Hartree): -385.849066
Internal energy at 298.15 K (Hartree): -385.840519
Enthalpy at 298.15 K (Hartree): -385.839574
Free energy at 298.15 K (Hartree): -385.881972
Heat capacity at 298.15 K (cal/mol K): 33.368
Atomization energy at 0 K (kcal/mol): -1887.2841457291
Atomization energy at 298.15 K (kcal/mol): -1898.8083485141
Atomization enthalpy at 298.15 K (kcal/mol): -1909.476629023
Atomization free energy at 298.15 K (kcal/mol): -1758.6780587061