Molecule SMILES: CC1COCOC1C#C
Rotational constants A, B, C (GHz): 2.07427, 1.69396, 1.20245
Dipole moment mu (Debye): 1.8048
Isotropic polarizability alpha (Bohr^3): 75.91
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1104.7265
Zero-point vibrational energy (Hartree): 0.159174
Internal energy at 0 K (Hartree): -422.992677
Internal energy at 298.15 K (Hartree): -422.984029
Enthalpy at 298.15 K (Hartree): -422.983085
Free energy at 298.15 K (Hartree): -423.025628
Heat capacity at 298.15 K (cal/mol K): 33.173
Atomization energy at 0 K (kcal/mol): -1840.7254879651
Atomization energy at 298.15 K (kcal/mol): -1852.185684832
Atomization enthalpy at 298.15 K (kcal/mol): -1862.85459285
Atomization free energy at 298.15 K (kcal/mol): -1711.891615175