Molecule SMILES: COC1OC(C)C(C)=C1
Rotational constants A, B, C (GHz): 2.91821, 1.17493, 0.97204
Dipole moment mu (Debye): 1.1688
Isotropic polarizability alpha (Bohr^3): 81.97
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1320.5999
Zero-point vibrational energy (Hartree): 0.180706
Internal energy at 0 K (Hartree): -424.240063
Internal energy at 298.15 K (Hartree): -424.230213
Enthalpy at 298.15 K (Hartree): -424.229269
Free energy at 298.15 K (Hartree): -424.274933
Heat capacity at 298.15 K (cal/mol K): 35.827
Atomization energy at 0 K (kcal/mol): -1995.6198095251
Atomization energy at 298.15 K (kcal/mol): -2008.102846062
Atomization enthalpy at 298.15 K (kcal/mol): -2019.95774609
Atomization free energy at 298.15 K (kcal/mol): -1854.619164734