Molecule SMILES: OCC1CC1(CO)C#C
Rotational constants A, B, C (GHz): 2.60533, 1.00148, 0.82714
Dipole moment mu (Debye): 1.6562
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0406
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 1421.6823
Zero-point vibrational energy (Hartree): 0.156356
Internal energy at 0 K (Hartree): -422.962791
Internal energy at 298.15 K (Hartree): -422.952514
Enthalpy at 298.15 K (Hartree): -422.95157
Free energy at 298.15 K (Hartree): -422.998321
Heat capacity at 298.15 K (cal/mol K): 37.223
Atomization energy at 0 K (kcal/mol): -1821.9717539911
Atomization energy at 298.15 K (kcal/mol): -1832.4097386971
Atomization enthalpy at 298.15 K (kcal/mol): -1843.078646715
Atomization free energy at 298.15 K (kcal/mol): -1694.756226912