Molecule SMILES: OC1COC2CC(C2)C1
Rotational constants A, B, C (GHz): 2.74049, 1.50317, 1.19213
Dipole moment mu (Debye): 0.5231
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 1101.6794
Zero-point vibrational energy (Hartree): 0.184941
Internal energy at 0 K (Hartree): -424.210484
Internal energy at 298.15 K (Hartree): -424.20268
Enthalpy at 298.15 K (Hartree): -424.201735
Free energy at 298.15 K (Hartree): -424.242236
Heat capacity at 298.15 K (cal/mol K): 32.165
Atomization energy at 0 K (kcal/mol): -1977.0587208141
Atomization energy at 298.15 K (kcal/mol): -1990.825640765
Atomization enthalpy at 298.15 K (kcal/mol): -2002.679913284
Atomization free energy at 298.15 K (kcal/mol): -1834.101502961