Molecule SMILES: CC1=C(COC1)C
Rotational constants A, B, C (GHz): 3.38695, 2.88321, 1.62007
Dipole moment mu (Debye): 1.9433
Isotropic polarizability alpha (Bohr^3): 67.72
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 788.433
Zero-point vibrational energy (Hartree): 0.147601
Internal energy at 0 K (Hartree): -309.734862
Internal energy at 298.15 K (Hartree): -309.727156
Enthalpy at 298.15 K (Hartree): -309.726212
Free energy at 298.15 K (Hartree): -309.766587
Heat capacity at 298.15 K (cal/mol K): 27.288
Atomization energy at 0 K (kcal/mol): -1623.3162097891
Atomization energy at 298.15 K (kcal/mol): -1633.589787137
Atomization enthalpy at 298.15 K (kcal/mol): -1643.073958163
Atomization free energy at 298.15 K (kcal/mol): -1512.2232714471