Molecule SMILES: CC1COC1C(=O)C#C
Rotational constants A, B, C (GHz): 2.69499, 1.27097, 1.07001
Dipole moment mu (Debye): 3.9937
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0638
HOMO-LUMO gap (Hartree): 0.1864
Electronic spatial extent r2 (Bohr^2): 1173.2711
Zero-point vibrational energy (Hartree): 0.133215
Internal energy at 0 K (Hartree): -421.779317
Internal energy at 298.15 K (Hartree): -421.770016
Enthalpy at 298.15 K (Hartree): -421.769072
Free energy at 298.15 K (Hartree): -421.814591
Heat capacity at 298.15 K (cal/mol K): 32.815
Atomization energy at 0 K (kcal/mol): -1707.1827876391
Atomization energy at 298.15 K (kcal/mol): -1716.456115641
Atomization enthalpy at 298.15 K (kcal/mol): -1725.939031649
Atomization free energy at 298.15 K (kcal/mol): -1593.177580028