Molecule SMILES: CC#CC1(CC1)C(C)O
Rotational constants A, B, C (GHz): 2.57915, 1.0061, 0.81175
Dipole moment mu (Debye): 1.4639
Isotropic polarizability alpha (Bohr^3): 88.65
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0536
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1505.388
Zero-point vibrational energy (Hartree): 0.179567
Internal energy at 0 K (Hartree): -387.058675
Internal energy at 298.15 K (Hartree): -387.047856
Enthalpy at 298.15 K (Hartree): -387.046911
Free energy at 298.15 K (Hartree): -387.097494
Heat capacity at 298.15 K (cal/mol K): 38.794
Atomization energy at 0 K (kcal/mol): -2018.4730597961
Atomization energy at 298.15 K (kcal/mol): -2030.3486676211
Atomization enthalpy at 298.15 K (kcal/mol): -2042.20294014
Atomization free energy at 298.15 K (kcal/mol): -1880.2064717181