Molecule SMILES: COC1(C#C)C(C)C1O
Rotational constants A, B, C (GHz): 2.09119, 1.40526, 1.16772
Dipole moment mu (Debye): 1.0385
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1183.9696
Zero-point vibrational energy (Hartree): 0.155091
Internal energy at 0 K (Hartree): -422.959112
Internal energy at 298.15 K (Hartree): -422.948717
Enthalpy at 298.15 K (Hartree): -422.947773
Free energy at 298.15 K (Hartree): -422.994174
Heat capacity at 298.15 K (cal/mol K): 37.689
Atomization energy at 0 K (kcal/mol): -1819.6631483801
Atomization energy at 298.15 K (kcal/mol): -1830.0270870241
Atomization enthalpy at 298.15 K (kcal/mol): -1840.695995042
Atomization free energy at 298.15 K (kcal/mol): -1692.153947089