Molecule SMILES: CC(C#C)C1COC1
Rotational constants A, B, C (GHz): 3.51878, 1.44337, 1.08784
Dipole moment mu (Debye): 1.6653
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0487
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 1087.339
Zero-point vibrational energy (Hartree): 0.152262
Internal energy at 0 K (Hartree): -347.748578
Internal energy at 298.15 K (Hartree): -347.739898
Enthalpy at 298.15 K (Hartree): -347.738953
Free energy at 298.15 K (Hartree): -347.782446
Heat capacity at 298.15 K (cal/mol K): 31.15
Atomization energy at 0 K (kcal/mol): -1728.0750722851
Atomization energy at 298.15 K (kcal/mol): -1738.62663612
Atomization enthalpy at 298.15 K (kcal/mol): -1748.702548133
Atomization free energy at 298.15 K (kcal/mol): -1609.1997673251