Molecule SMILES: CC1OCC2CCCC12
Rotational constants A, B, C (GHz): 2.67243, 1.49484, 1.12019
Dipole moment mu (Debye): 1.5364
Isotropic polarizability alpha (Bohr^3): 83.73
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 1176.5677
Zero-point vibrational energy (Hartree): 0.209209
Internal energy at 0 K (Hartree): -388.317218
Internal energy at 298.15 K (Hartree): -388.308979
Enthalpy at 298.15 K (Hartree): -388.308035
Free energy at 298.15 K (Hartree): -388.350887
Heat capacity at 298.15 K (cal/mol K): 32.751
Atomization energy at 0 K (kcal/mol): -2180.3684992691
Atomization energy at 298.15 K (kcal/mol): -2195.6401858021
Atomization enthalpy at 298.15 K (kcal/mol): -2208.68107784
Atomization free energy at 298.15 K (kcal/mol): -2025.499278069