Molecule SMILES: C1CC2C3C4OC2C1C34
Rotational constants A, B, C (GHz): 3.30747, 1.88163, 1.84347
Dipole moment mu (Debye): 1.5118
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0912
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 853.8473
Zero-point vibrational energy (Hartree): 0.164737
Internal energy at 0 K (Hartree): -385.901673
Internal energy at 298.15 K (Hartree): -385.895908
Enthalpy at 298.15 K (Hartree): -385.894963
Free energy at 298.15 K (Hartree): -385.931468
Heat capacity at 298.15 K (cal/mol K): 25.632
Atomization energy at 0 K (kcal/mol): -1920.2955116921
Atomization energy at 298.15 K (kcal/mol): -1933.5654445151
Atomization enthalpy at 298.15 K (kcal/mol): -1944.233725024
Atomization free energy at 298.15 K (kcal/mol): -1789.7372441701