Molecule SMILES: C#CC1(COC1)O
Rotational constants A, B, C (GHz): 4.36687, 2.27267, 1.91423
Dipole moment mu (Debye): 2.3075
Isotropic polarizability alpha (Bohr^3): 55.53
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 690.8396
Zero-point vibrational energy (Hartree): 0.099614
Internal energy at 0 K (Hartree): -344.385369
Internal energy at 298.15 K (Hartree): -344.378213
Enthalpy at 298.15 K (Hartree): -344.377269
Free energy at 298.15 K (Hartree): -344.416638
Heat capacity at 298.15 K (cal/mol K): 25.613
Atomization energy at 0 K (kcal/mol): -1268.0155939171
Atomization energy at 298.15 K (kcal/mol): -1275.0794627301
Atomization enthalpy at 298.15 K (kcal/mol): -1282.191649736
Atomization free energy at 298.15 K (kcal/mol): -1183.122411343