Molecule SMILES: CCOC(CO)CC#C
Rotational constants A, B, C (GHz): 1.55227, 1.31549, 0.79291
Dipole moment mu (Debye): 2.1013
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0555
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1505.6237
Zero-point vibrational energy (Hartree): 0.179054
Internal energy at 0 K (Hartree): -424.183901
Internal energy at 298.15 K (Hartree): -424.172963
Enthalpy at 298.15 K (Hartree): -424.172019
Free energy at 298.15 K (Hartree): -424.221102
Heat capacity at 298.15 K (cal/mol K): 38.755
Atomization energy at 0 K (kcal/mol): -1960.377649067
Atomization energy at 298.15 K (kcal/mol): -1972.177955812
Atomization enthalpy at 298.15 K (kcal/mol): -1984.03285584
Atomization free energy at 298.15 K (kcal/mol): -1820.839727755