Molecule SMILES: C1C2CC3C4OC1C2C34
Rotational constants A, B, C (GHz): 2.70246, 2.31281, 1.78587
Dipole moment mu (Debye): 1.5043
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 848.7697
Zero-point vibrational energy (Hartree): 0.163678
Internal energy at 0 K (Hartree): -385.881704
Internal energy at 298.15 K (Hartree): -385.875735
Enthalpy at 298.15 K (Hartree): -385.874791
Free energy at 298.15 K (Hartree): -385.911736
Heat capacity at 298.15 K (cal/mol K): 26.187
Atomization energy at 0 K (kcal/mol): -1907.7647844711
Atomization energy at 298.15 K (kcal/mol): -1920.9067054581
Atomization enthalpy at 298.15 K (kcal/mol): -1931.575613476
Atomization free energy at 298.15 K (kcal/mol): -1777.3552365821