Molecule SMILES: CC1(C)OC1(CO)C#C
Rotational constants A, B, C (GHz): 2.06614, 1.52589, 1.01891
Dipole moment mu (Debye): 2.3492
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1222.9146
Zero-point vibrational energy (Hartree): 0.154613
Internal energy at 0 K (Hartree): -422.974256
Internal energy at 298.15 K (Hartree): -422.963851
Enthalpy at 298.15 K (Hartree): -422.962907
Free energy at 298.15 K (Hartree): -423.009497
Heat capacity at 298.15 K (cal/mol K): 38.068
Atomization energy at 0 K (kcal/mol): -1829.1661446761
Atomization energy at 298.15 K (kcal/mol): -1839.52380823
Atomization enthalpy at 298.15 K (kcal/mol): -1850.192716248
Atomization free energy at 298.15 K (kcal/mol): -1701.769267496