Molecule SMILES: O=CC#CCC1CO1
Rotational constants A, B, C (GHz): 9.42512, 0.71009, 0.6806
Dipole moment mu (Debye): 4.3063
Isotropic polarizability alpha (Bohr^3): 69.68
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): -0.0615
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1553.7685
Zero-point vibrational energy (Hartree): 0.104774
Internal energy at 0 K (Hartree): -382.489301
Internal energy at 298.15 K (Hartree): -382.480897
Enthalpy at 298.15 K (Hartree): -382.479953
Free energy at 298.15 K (Hartree): -382.524333
Heat capacity at 298.15 K (cal/mol K): 27.656
Atomization energy at 0 K (kcal/mol): -1429.3858083571
Atomization energy at 298.15 K (kcal/mol): -1436.555726191
Atomization enthalpy at 298.15 K (kcal/mol): -1444.260281693
Atomization free energy at 298.15 K (kcal/mol): -1337.726823745