Molecule SMILES: OC1CC1C1(CO1)C#C
Rotational constants A, B, C (GHz): 2.50806, 1.38266, 1.1786
Dipole moment mu (Debye): 2.7262
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1112.0312
Zero-point vibrational energy (Hartree): 0.133378
Internal energy at 0 K (Hartree): -421.742147
Internal energy at 298.15 K (Hartree): -421.733427
Enthalpy at 298.15 K (Hartree): -421.732483
Free energy at 298.15 K (Hartree): -421.775521
Heat capacity at 298.15 K (cal/mol K): 33.42
Atomization energy at 0 K (kcal/mol): -1683.8582781091
Atomization energy at 298.15 K (kcal/mol): -1693.49618884
Atomization enthalpy at 298.15 K (kcal/mol): -1702.979104848
Atomization free energy at 298.15 K (kcal/mol): -1568.6608033981