Molecule SMILES: O=CC(CC#C)C1CO1
Rotational constants A, B, C (GHz): 2.42193, 1.10149, 0.81405
Dipole moment mu (Debye): 1.1903
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1376.9879
Zero-point vibrational energy (Hartree): 0.132319
Internal energy at 0 K (Hartree): -421.772133
Internal energy at 298.15 K (Hartree): -421.76259
Enthalpy at 298.15 K (Hartree): -421.761646
Free energy at 298.15 K (Hartree): -421.807646
Heat capacity at 298.15 K (cal/mol K): 33.399
Atomization energy at 0 K (kcal/mol): -1702.6747629831
Atomization energy at 298.15 K (kcal/mol): -1711.7962338071
Atomization enthalpy at 298.15 K (kcal/mol): -1721.279149815
Atomization free energy at 298.15 K (kcal/mol): -1588.8195300231