Molecule SMILES: CC#CC12CC(C1)OC2
Rotational constants A, B, C (GHz): 4.55997, 0.89456, 0.85346
Dipole moment mu (Debye): 1.9127
Isotropic polarizability alpha (Bohr^3): 85.62
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0471
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 1428.1095
Zero-point vibrational energy (Hartree): 0.159664
Internal energy at 0 K (Hartree): -385.847558
Internal energy at 298.15 K (Hartree): -385.839058
Enthalpy at 298.15 K (Hartree): -385.838114
Free energy at 298.15 K (Hartree): -385.8826
Heat capacity at 298.15 K (cal/mol K): 31.763
Atomization energy at 0 K (kcal/mol): -1886.3378621571
Atomization energy at 298.15 K (kcal/mol): -1897.8915578651
Atomization enthalpy at 298.15 K (kcal/mol): -1908.560465883
Atomization free energy at 298.15 K (kcal/mol): -1759.0721343581