Molecule SMILES: O=CC1CC(O1)C#C
Rotational constants A, B, C (GHz): 7.96108, 1.08438, 1.02028
Dipole moment mu (Debye): 1.732
Isotropic polarizability alpha (Bohr^3): 64.5
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1093.1876
Zero-point vibrational energy (Hartree): 0.104481
Internal energy at 0 K (Hartree): -382.485567
Internal energy at 298.15 K (Hartree): -382.477642
Enthalpy at 298.15 K (Hartree): -382.476697
Free energy at 298.15 K (Hartree): -382.519007
Heat capacity at 298.15 K (cal/mol K): 27.569
Atomization energy at 0 K (kcal/mol): -1427.0426897511
Atomization energy at 298.15 K (kcal/mol): -1434.5131843961
Atomization enthalpy at 298.15 K (kcal/mol): -1442.217112389
Atomization free energy at 298.15 K (kcal/mol): -1334.3847108111