Molecule SMILES: OC1COC1CCC#C
Rotational constants A, B, C (GHz): 3.58522, 0.80363, 0.71097
Dipole moment mu (Debye): 3.0355
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0525
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 1587.3293
Zero-point vibrational energy (Hartree): 0.156813
Internal energy at 0 K (Hartree): -422.967009
Internal energy at 298.15 K (Hartree): -422.95719
Enthalpy at 298.15 K (Hartree): -422.956246
Free energy at 298.15 K (Hartree): -423.002743
Heat capacity at 298.15 K (cal/mol K): 35.095
Atomization energy at 0 K (kcal/mol): -1824.6185869531
Atomization energy at 298.15 K (kcal/mol): -1835.3439707811
Atomization enthalpy at 298.15 K (kcal/mol): -1846.012878799
Atomization free energy at 298.15 K (kcal/mol): -1697.53107171