Molecule SMILES: C1CC23OC4C2CCC134
Rotational constants A, B, C (GHz): 2.84588, 2.07065, 1.63805
Dipole moment mu (Debye): 2.0192
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 894.6456
Zero-point vibrational energy (Hartree): 0.160956
Internal energy at 0 K (Hartree): -385.778566
Internal energy at 298.15 K (Hartree): -385.772006
Enthalpy at 298.15 K (Hartree): -385.771062
Free energy at 298.15 K (Hartree): -385.80897
Heat capacity at 298.15 K (cal/mol K): 28.306
Atomization energy at 0 K (kcal/mol): -1843.0447612291
Atomization energy at 298.15 K (kcal/mol): -1855.815824397
Atomization enthalpy at 298.15 K (kcal/mol): -1866.484732415
Atomization free energy at 298.15 K (kcal/mol): -1712.868646688