Molecule SMILES: OC(C=O)(C#C)C1CC1
Rotational constants A, B, C (GHz): 1.94762, 1.45721, 1.33624
Dipole moment mu (Debye): 3.0236
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1100.6421
Zero-point vibrational energy (Hartree): 0.131639
Internal energy at 0 K (Hartree): -421.773076
Internal energy at 298.15 K (Hartree): -421.763374
Enthalpy at 298.15 K (Hartree): -421.76243
Free energy at 298.15 K (Hartree): -421.807884
Heat capacity at 298.15 K (cal/mol K): 35.157
Atomization energy at 0 K (kcal/mol): -1703.2665039701
Atomization energy at 298.15 K (kcal/mol): -1712.288200863
Atomization enthalpy at 298.15 K (kcal/mol): -1721.771116871
Atomization free energy at 298.15 K (kcal/mol): -1588.968877165