Molecule SMILES: OC1(CCC1=O)C#C
Rotational constants A, B, C (GHz): 2.76953, 1.77678, 1.73389
Dipole moment mu (Debye): 1.9704
Isotropic polarizability alpha (Bohr^3): 64.35
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.2003
Electronic spatial extent r2 (Bohr^2): 854.3078
Zero-point vibrational energy (Hartree): 0.104011
Internal energy at 0 K (Hartree): -382.503458
Internal energy at 298.15 K (Hartree): -382.495297
Enthalpy at 298.15 K (Hartree): -382.494352
Free energy at 298.15 K (Hartree): -382.536069
Heat capacity at 298.15 K (cal/mol K): 29.576
Atomization energy at 0 K (kcal/mol): -1438.2694532701
Atomization energy at 298.15 K (kcal/mol): -1445.5918557911
Atomization enthalpy at 298.15 K (kcal/mol): -1453.295783784
Atomization free energy at 298.15 K (kcal/mol): -1345.0912693691