Molecule SMILES: CC1OCC1(CO)C#C
Rotational constants A, B, C (GHz): 2.08569, 1.34126, 1.18031
Dipole moment mu (Debye): 2.1047
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 1184.1713
Zero-point vibrational energy (Hartree): 0.156851
Internal energy at 0 K (Hartree): -422.968573
Internal energy at 298.15 K (Hartree): -422.958912
Enthalpy at 298.15 K (Hartree): -422.957967
Free energy at 298.15 K (Hartree): -423.002867
Heat capacity at 298.15 K (cal/mol K): 35.778
Atomization energy at 0 K (kcal/mol): -1825.6000110291
Atomization energy at 298.15 K (kcal/mol): -1836.4245412791
Atomization enthalpy at 298.15 K (kcal/mol): -1847.092821788
Atomization free energy at 298.15 K (kcal/mol): -1697.608882826