Molecule SMILES: CC12CC(CC#C)C1O2
Rotational constants A, B, C (GHz): 4.6568, 0.90473, 0.83005
Dipole moment mu (Debye): 1.9149
Isotropic polarizability alpha (Bohr^3): 81.54
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1415.2257
Zero-point vibrational energy (Hartree): 0.156789
Internal energy at 0 K (Hartree): -385.827332
Internal energy at 298.15 K (Hartree): -385.818246
Enthalpy at 298.15 K (Hartree): -385.817302
Free energy at 298.15 K (Hartree): -385.861258
Heat capacity at 298.15 K (cal/mol K): 34.323
Atomization energy at 0 K (kcal/mol): -1873.6458651231
Atomization energy at 298.15 K (kcal/mol): -1884.8318405571
Atomization enthalpy at 298.15 K (kcal/mol): -1895.500748575
Atomization free energy at 298.15 K (kcal/mol): -1745.6798372801