Molecule SMILES: OCCOC1CC1C#C
Rotational constants A, B, C (GHz): 2.21413, 1.37645, 1.02851
Dipole moment mu (Debye): 1.7677
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0408
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 1221.1445
Zero-point vibrational energy (Hartree): 0.157093
Internal energy at 0 K (Hartree): -422.959427
Internal energy at 298.15 K (Hartree): -422.949933
Enthalpy at 298.15 K (Hartree): -422.948989
Free energy at 298.15 K (Hartree): -422.994333
Heat capacity at 298.15 K (cal/mol K): 35.173
Atomization energy at 0 K (kcal/mol): -1819.8608137151
Atomization energy at 298.15 K (kcal/mol): -1830.790137968
Atomization enthalpy at 298.15 K (kcal/mol): -1841.459045986
Atomization free energy at 298.15 K (kcal/mol): -1692.25372102