Molecule SMILES: CC(C)C1OC1CC#C
Rotational constants A, B, C (GHz): 2.48828, 1.06074, 0.81929
Dipole moment mu (Debye): 1.3043
Isotropic polarizability alpha (Bohr^3): 84.05
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0459
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1459.1908
Zero-point vibrational energy (Hartree): 0.179246
Internal energy at 0 K (Hartree): -387.045414
Internal energy at 298.15 K (Hartree): -387.035085
Enthalpy at 298.15 K (Hartree): -387.034141
Free energy at 298.15 K (Hartree): -387.081262
Heat capacity at 298.15 K (cal/mol K): 37.875
Atomization energy at 0 K (kcal/mol): -2010.151662947
Atomization energy at 298.15 K (kcal/mol): -2022.334750182
Atomization enthalpy at 298.15 K (kcal/mol): -2034.18965021
Atomization free energy at 298.15 K (kcal/mol): -1870.02074563