Molecule SMILES: O=C(CCC1CO1)C#C
Rotational constants A, B, C (GHz): 4.59429, 0.68244, 0.61846
Dipole moment mu (Debye): 1.8463
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): -0.0582
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1734.9907
Zero-point vibrational energy (Hartree): 0.132587
Internal energy at 0 K (Hartree): -421.780964
Internal energy at 298.15 K (Hartree): -421.771435
Enthalpy at 298.15 K (Hartree): -421.770491
Free energy at 298.15 K (Hartree): -421.81697
Heat capacity at 298.15 K (cal/mol K): 33.235
Atomization energy at 0 K (kcal/mol): -1708.2162949621
Atomization energy at 298.15 K (kcal/mol): -1717.346550912
Atomization enthalpy at 298.15 K (kcal/mol): -1726.82946692
Atomization free energy at 298.15 K (kcal/mol): -1594.6704239391