Molecule SMILES: CC1OC1C1(CO1)C#C
Rotational constants A, B, C (GHz): 2.59328, 1.29267, 1.13997
Dipole moment mu (Debye): 1.7672
Isotropic polarizability alpha (Bohr^3): 74.89
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 1153.0548
Zero-point vibrational energy (Hartree): 0.132602
Internal energy at 0 K (Hartree): -421.744755
Internal energy at 298.15 K (Hartree): -421.735747
Enthalpy at 298.15 K (Hartree): -421.734802
Free energy at 298.15 K (Hartree): -421.778663
Heat capacity at 298.15 K (cal/mol K): 33.306
Atomization energy at 0 K (kcal/mol): -1685.4948215811
Atomization energy at 298.15 K (kcal/mol): -1694.9520097201
Atomization enthalpy at 298.15 K (kcal/mol): -1704.434298219
Atomization free energy at 298.15 K (kcal/mol): -1570.632436676