Molecule SMILES: OC12CC1C1CC21O
Rotational constants A, B, C (GHz): 3.0082, 2.4925, 1.68087
Dipole moment mu (Debye): 1.1345
Isotropic polarizability alpha (Bohr^3): 63.68
HOMO energy (Hartree): -0.2008
LUMO energy (Hartree): 0.0618
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 790.7178
Zero-point vibrational energy (Hartree): 0.129399
Internal energy at 0 K (Hartree): -383.654305
Internal energy at 298.15 K (Hartree): -383.647163
Enthalpy at 298.15 K (Hartree): -383.646219
Free energy at 298.15 K (Hartree): -383.684953
Heat capacity at 298.15 K (cal/mol K): 28.968
Atomization energy at 0 K (kcal/mol): -1532.5846834791
Atomization energy at 298.15 K (kcal/mol): -1542.323623159
Atomization enthalpy at 298.15 K (kcal/mol): -1551.214170671
Atomization free energy at 298.15 K (kcal/mol): -1424.803737639