Molecule SMILES: C1C2C1C1CC2C2OC12
Rotational constants A, B, C (GHz): 3.18509, 1.82259, 1.75863
Dipole moment mu (Debye): 1.9059
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0893
HOMO-LUMO gap (Hartree): 0.3376
Electronic spatial extent r2 (Bohr^2): 873.8357
Zero-point vibrational energy (Hartree): 0.163506
Internal energy at 0 K (Hartree): -385.855017
Internal energy at 298.15 K (Hartree): -385.849053
Enthalpy at 298.15 K (Hartree): -385.848109
Free energy at 298.15 K (Hartree): -385.884854
Heat capacity at 298.15 K (cal/mol K): 26.829
Atomization energy at 0 K (kcal/mol): -1891.018451788
Atomization energy at 298.15 K (kcal/mol): -1904.1635103201
Atomization enthalpy at 298.15 K (kcal/mol): -1914.832418338
Atomization free energy at 298.15 K (kcal/mol): -1760.4865396441