Molecule SMILES: COC1OCC(C)=C1C
Rotational constants A, B, C (GHz): 2.71851, 1.24653, 0.9369
Dipole moment mu (Debye): 1.1667
Isotropic polarizability alpha (Bohr^3): 83.11
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1331.2973
Zero-point vibrational energy (Hartree): 0.180432
Internal energy at 0 K (Hartree): -424.241756
Internal energy at 298.15 K (Hartree): -424.231607
Enthalpy at 298.15 K (Hartree): -424.230663
Free energy at 298.15 K (Hartree): -424.276935
Heat capacity at 298.15 K (cal/mol K): 36.08
Atomization energy at 0 K (kcal/mol): -1996.6821822621
Atomization energy at 298.15 K (kcal/mol): -2008.977593608
Atomization enthalpy at 298.15 K (kcal/mol): -2020.832493636
Atomization free energy at 298.15 K (kcal/mol): -1855.875437752