Molecule SMILES: OC1CCC1(O)C#C
Rotational constants A, B, C (GHz): 3.04988, 1.70872, 1.51536
Dipole moment mu (Debye): 1.0653
Isotropic polarizability alpha (Bohr^3): 67.09
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 907.2232
Zero-point vibrational energy (Hartree): 0.128352
Internal energy at 0 K (Hartree): -383.689716
Internal energy at 298.15 K (Hartree): -383.681419
Enthalpy at 298.15 K (Hartree): -383.680475
Free energy at 298.15 K (Hartree): -383.722096
Heat capacity at 298.15 K (cal/mol K): 31.384
Atomization energy at 0 K (kcal/mol): -1554.805404678
Atomization energy at 298.15 K (kcal/mol): -1563.819571463
Atomization enthalpy at 298.15 K (kcal/mol): -1572.710118975
Atomization free energy at 298.15 K (kcal/mol): -1448.111304426