Molecule SMILES: CC1OCOCC(C)=C1
Rotational constants A, B, C (GHz): 2.18448, 1.50018, 0.94114
Dipole moment mu (Debye): 2.0864
Isotropic polarizability alpha (Bohr^3): 82.4
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1294.0597
Zero-point vibrational energy (Hartree): 0.18221
Internal energy at 0 K (Hartree): -424.22892
Internal energy at 298.15 K (Hartree): -424.219736
Enthalpy at 298.15 K (Hartree): -424.218792
Free energy at 298.15 K (Hartree): -424.263322
Heat capacity at 298.15 K (cal/mol K): 34.498
Atomization energy at 0 K (kcal/mol): -1988.6274767381
Atomization energy at 298.15 K (kcal/mol): -2001.528434269
Atomization enthalpy at 298.15 K (kcal/mol): -2013.383334297
Atomization free energy at 298.15 K (kcal/mol): -1847.3331577351