Molecule SMILES: OC1CCC1(C=O)C#C
Rotational constants A, B, C (GHz): 2.1662, 1.44102, 1.31177
Dipole moment mu (Debye): 2.5963
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.045
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1083.2437
Zero-point vibrational energy (Hartree): 0.133732
Internal energy at 0 K (Hartree): -421.7886
Internal energy at 298.15 K (Hartree): -421.779717
Enthalpy at 298.15 K (Hartree): -421.778773
Free energy at 298.15 K (Hartree): -421.821995
Heat capacity at 298.15 K (cal/mol K): 33.385
Atomization energy at 0 K (kcal/mol): -1713.007953686
Atomization energy at 298.15 K (kcal/mol): -1722.54358045
Atomization enthalpy at 298.15 K (kcal/mol): -1732.026496458
Atomization free energy at 298.15 K (kcal/mol): -1597.8236566641