Molecule SMILES: CC1=C2COC2CC1
Rotational constants A, B, C (GHz): 3.30725, 2.05079, 1.37424
Dipole moment mu (Debye): 1.9133
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 923.7167
Zero-point vibrational energy (Hartree): 0.154596
Internal energy at 0 K (Hartree): -347.77905
Internal energy at 298.15 K (Hartree): -347.771729
Enthalpy at 298.15 K (Hartree): -347.770785
Free energy at 298.15 K (Hartree): -347.810448
Heat capacity at 298.15 K (cal/mol K): 28.011
Atomization energy at 0 K (kcal/mol): -1747.196526533
Atomization energy at 298.15 K (kcal/mol): -1758.600875099
Atomization enthalpy at 298.15 K (kcal/mol): -1768.677414621
Atomization free energy at 298.15 K (kcal/mol): -1626.7712743431