Molecule SMILES: O=CCCC1(CO1)C#C
Rotational constants A, B, C (GHz): 2.85346, 0.8972, 0.73866
Dipole moment mu (Debye): 2.8183
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1496.6835
Zero-point vibrational energy (Hartree): 0.131895
Internal energy at 0 K (Hartree): -421.775126
Internal energy at 298.15 K (Hartree): -421.765545
Enthalpy at 298.15 K (Hartree): -421.764601
Free energy at 298.15 K (Hartree): -421.810879
Heat capacity at 298.15 K (cal/mol K): 33.721
Atomization energy at 0 K (kcal/mol): -1704.5528974201
Atomization energy at 298.15 K (kcal/mol): -1713.650522902
Atomization enthalpy at 298.15 K (kcal/mol): -1723.1334389101
Atomization free energy at 298.15 K (kcal/mol): -1590.8482666201