Molecule SMILES: C#CC1CC2CC(C1)O2
Rotational constants A, B, C (GHz): 3.20293, 1.35627, 1.304
Dipole moment mu (Debye): 1.0367
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0486
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 1056.3699
Zero-point vibrational energy (Hartree): 0.160976
Internal energy at 0 K (Hartree): -385.848165
Internal energy at 298.15 K (Hartree): -385.840575
Enthalpy at 298.15 K (Hartree): -385.83963
Free energy at 298.15 K (Hartree): -385.879993
Heat capacity at 298.15 K (cal/mol K): 30.74
Atomization energy at 0 K (kcal/mol): -1886.7187601201
Atomization energy at 298.15 K (kcal/mol): -1898.8434890181
Atomization enthalpy at 298.15 K (kcal/mol): -1909.511769527
Atomization free energy at 298.15 K (kcal/mol): -1757.4362183951