Molecule SMILES: OC1CC2(OC12)C1CC1
Rotational constants A, B, C (GHz): 4.3215, 1.02975, 0.96624
Dipole moment mu (Debye): 2.3236
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 1269.1254
Zero-point vibrational energy (Hartree): 0.158783
Internal energy at 0 K (Hartree): -422.972314
Internal energy at 298.15 K (Hartree): -422.964059
Enthalpy at 298.15 K (Hartree): -422.963115
Free energy at 298.15 K (Hartree): -423.005512
Heat capacity at 298.15 K (cal/mol K): 32.05
Atomization energy at 0 K (kcal/mol): -1827.947522198
Atomization energy at 298.15 K (kcal/mol): -1839.654330102
Atomization enthalpy at 298.15 K (kcal/mol): -1850.32323812
Atomization free energy at 298.15 K (kcal/mol): -1699.268644131