Molecule SMILES: CC1OC(=O)C1CC#C
Rotational constants A, B, C (GHz): 2.65257, 1.2106, 0.89349
Dipole moment mu (Debye): 4.183
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1283.0701
Zero-point vibrational energy (Hartree): 0.133904
Internal energy at 0 K (Hartree): -421.822727
Internal energy at 298.15 K (Hartree): -421.813629
Enthalpy at 298.15 K (Hartree): -421.812685
Free energy at 298.15 K (Hartree): -421.857179
Heat capacity at 298.15 K (cal/mol K): 32.871
Atomization energy at 0 K (kcal/mol): -1734.422953329
Atomization energy at 298.15 K (kcal/mol): -1743.823665658
Atomization enthalpy at 298.15 K (kcal/mol): -1753.306581666
Atomization free energy at 298.15 K (kcal/mol): -1619.90193332