Molecule SMILES: O=C1C2CC1(OC2)C#C
Rotational constants A, B, C (GHz): 2.71117, 1.61707, 1.30066
Dipole moment mu (Debye): 2.6135
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 991.0362
Zero-point vibrational energy (Hartree): 0.111591
Internal energy at 0 K (Hartree): -420.57205
Internal energy at 298.15 K (Hartree): -420.564533
Enthalpy at 298.15 K (Hartree): -420.563588
Free energy at 298.15 K (Hartree): -420.603946
Heat capacity at 298.15 K (cal/mol K): 29.121
Atomization energy at 0 K (kcal/mol): -1577.46349965
Atomization energy at 298.15 K (kcal/mol): -1586.07919822
Atomization enthalpy at 298.15 K (kcal/mol): -1594.375494709
Atomization free energy at 298.15 K (kcal/mol): -1474.709528409