Molecule SMILES: COC1(CC1)C(=O)C#C
Rotational constants A, B, C (GHz): 2.20844, 1.59379, 1.07392
Dipole moment mu (Debye): 2.4154
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0604
HOMO-LUMO gap (Hartree): 0.1913
Electronic spatial extent r2 (Bohr^2): 1141.1181
Zero-point vibrational energy (Hartree): 0.132326
Internal energy at 0 K (Hartree): -421.776814
Internal energy at 298.15 K (Hartree): -421.767361
Enthalpy at 298.15 K (Hartree): -421.766417
Free energy at 298.15 K (Hartree): -421.811227
Heat capacity at 298.15 K (cal/mol K): 34.288
Atomization energy at 0 K (kcal/mol): -1705.6121326121
Atomization energy at 298.15 K (kcal/mol): -1714.790079246
Atomization enthalpy at 298.15 K (kcal/mol): -1724.272995254
Atomization free energy at 298.15 K (kcal/mol): -1591.066639752