Molecule SMILES: O=C1OC2CCC12C#C
Rotational constants A, B, C (GHz): 2.25549, 1.77177, 1.25177
Dipole moment mu (Debye): 4.022
Isotropic polarizability alpha (Bohr^3): 71.73
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 1014.9034
Zero-point vibrational energy (Hartree): 0.111901
Internal energy at 0 K (Hartree): -420.601901
Internal energy at 298.15 K (Hartree): -420.594188
Enthalpy at 298.15 K (Hartree): -420.593244
Free energy at 298.15 K (Hartree): -420.634235
Heat capacity at 298.15 K (cal/mol K): 29.166
Atomization energy at 0 K (kcal/mol): -1596.1952708091
Atomization energy at 298.15 K (kcal/mol): -1604.687977615
Atomization enthalpy at 298.15 K (kcal/mol): -1612.984901613
Atomization free energy at 298.15 K (kcal/mol): -1493.71614851