Molecule SMILES: CC12CC1COC2C#C
Rotational constants A, B, C (GHz): 2.40823, 1.6065, 1.1914
Dipole moment mu (Debye): 1.8384
Isotropic polarizability alpha (Bohr^3): 80.95
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2927
Electronic spatial extent r2 (Bohr^2): 1101.8534
Zero-point vibrational energy (Hartree): 0.158463
Internal energy at 0 K (Hartree): -385.850147
Internal energy at 298.15 K (Hartree): -385.841599
Enthalpy at 298.15 K (Hartree): -385.840655
Free energy at 298.15 K (Hartree): -385.882969
Heat capacity at 298.15 K (cal/mol K): 33.206
Atomization energy at 0 K (kcal/mol): -1887.962482958
Atomization energy at 298.15 K (kcal/mol): -1899.486058234
Atomization enthalpy at 298.15 K (kcal/mol): -1910.154966252
Atomization free energy at 298.15 K (kcal/mol): -1759.3036851791