Molecule SMILES: O=CC1(CCCO1)C#C
Rotational constants A, B, C (GHz): 2.06685, 1.61793, 1.20404
Dipole moment mu (Debye): 1.9107
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1096.3945
Zero-point vibrational energy (Hartree): 0.134121
Internal energy at 0 K (Hartree): -421.800886
Internal energy at 298.15 K (Hartree): -421.792067
Enthalpy at 298.15 K (Hartree): -421.791122
Free energy at 298.15 K (Hartree): -421.835236
Heat capacity at 298.15 K (cal/mol K): 32.1
Atomization energy at 0 K (kcal/mol): -1720.7175292601
Atomization energy at 298.15 K (kcal/mol): -1730.2933166
Atomization enthalpy at 298.15 K (kcal/mol): -1739.775605099
Atomization free energy at 298.15 K (kcal/mol): -1606.1325033331