Molecule SMILES: CC12CC(C1O)C2C#C
Rotational constants A, B, C (GHz): 2.47567, 1.33881, 1.24117
Dipole moment mu (Debye): 0.8437
Isotropic polarizability alpha (Bohr^3): 82.64
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0448
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1132.5399
Zero-point vibrational energy (Hartree): 0.157639
Internal energy at 0 K (Hartree): -385.810275
Internal energy at 298.15 K (Hartree): -385.80139
Enthalpy at 298.15 K (Hartree): -385.800445
Free energy at 298.15 K (Hartree): -385.843247
Heat capacity at 298.15 K (cal/mol K): 34.66
Atomization energy at 0 K (kcal/mol): -1862.94244411
Atomization energy at 298.15 K (kcal/mol): -1874.2545488531
Atomization enthalpy at 298.15 K (kcal/mol): -1884.922829362
Atomization free energy at 298.15 K (kcal/mol): -1734.3777726811