Molecule SMILES: C1C2CC3C4OC2C1C34
Rotational constants A, B, C (GHz): 2.75382, 2.15555, 1.99705
Dipole moment mu (Debye): 1.2654
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 830.6684
Zero-point vibrational energy (Hartree): 0.164479
Internal energy at 0 K (Hartree): -385.885548
Internal energy at 298.15 K (Hartree): -385.879805
Enthalpy at 298.15 K (Hartree): -385.87886
Free energy at 298.15 K (Hartree): -385.915204
Heat capacity at 298.15 K (cal/mol K): 25.829
Atomization energy at 0 K (kcal/mol): -1910.176929067
Atomization energy at 298.15 K (kcal/mol): -1923.460667088
Atomization enthalpy at 298.15 K (kcal/mol): -1934.128947597
Atomization free energy at 298.15 K (kcal/mol): -1779.5314377941