Molecule SMILES: C1C2C3C4CC1OC2C34
Rotational constants A, B, C (GHz): 2.67749, 2.2353, 2.02058
Dipole moment mu (Debye): 1.4831
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3255
Electronic spatial extent r2 (Bohr^2): 824.7326
Zero-point vibrational energy (Hartree): 0.164601
Internal energy at 0 K (Hartree): -385.887551
Internal energy at 298.15 K (Hartree): -385.881853
Enthalpy at 298.15 K (Hartree): -385.880909
Free energy at 298.15 K (Hartree): -385.917137
Heat capacity at 298.15 K (cal/mol K): 25.796
Atomization energy at 0 K (kcal/mol): -1911.433829594
Atomization energy at 298.15 K (kcal/mol): -1924.7458055201
Atomization enthalpy at 298.15 K (kcal/mol): -1935.414713538
Atomization free energy at 298.15 K (kcal/mol): -1780.7444126911