Molecule SMILES: CCC1OCC2CC12C
Rotational constants A, B, C (GHz): 2.44207, 1.39342, 1.06304
Dipole moment mu (Debye): 1.4494
Isotropic polarizability alpha (Bohr^3): 85.57
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.3327
Electronic spatial extent r2 (Bohr^2): 1260.3053
Zero-point vibrational energy (Hartree): 0.205863
Internal energy at 0 K (Hartree): -388.299472
Internal energy at 298.15 K (Hartree): -388.290175
Enthalpy at 298.15 K (Hartree): -388.28923
Free energy at 298.15 K (Hartree): -388.333204
Heat capacity at 298.15 K (cal/mol K): 35.84
Atomization energy at 0 K (kcal/mol): -2169.232724555
Atomization energy at 298.15 K (kcal/mol): -2183.840506566
Atomization enthalpy at 298.15 K (kcal/mol): -2196.880771095
Atomization free energy at 298.15 K (kcal/mol): -2014.403036422