Molecule SMILES: CC12CC(C1)OC2C#C
Rotational constants A, B, C (GHz): 2.62118, 1.63668, 1.26056
Dipole moment mu (Debye): 1.8808
Isotropic polarizability alpha (Bohr^3): 80.82
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1055.0869
Zero-point vibrational energy (Hartree): 0.158827
Internal energy at 0 K (Hartree): -385.838158
Internal energy at 298.15 K (Hartree): -385.830055
Enthalpy at 298.15 K (Hartree): -385.829111
Free energy at 298.15 K (Hartree): -385.870329
Heat capacity at 298.15 K (cal/mol K): 32.514
Atomization energy at 0 K (kcal/mol): -1880.4392775571
Atomization energy at 298.15 K (kcal/mol): -1892.2420943381
Atomization enthalpy at 298.15 K (kcal/mol): -1902.911002356
Atomization free energy at 298.15 K (kcal/mol): -1751.3719714191