Molecule SMILES: CC1OCC2C3CC1C23
Rotational constants A, B, C (GHz): 2.81792, 1.73048, 1.34862
Dipole moment mu (Debye): 1.3223
Isotropic polarizability alpha (Bohr^3): 81.39
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 1030.4357
Zero-point vibrational energy (Hartree): 0.185003
Internal energy at 0 K (Hartree): -387.070699
Internal energy at 298.15 K (Hartree): -387.063197
Enthalpy at 298.15 K (Hartree): -387.062253
Free energy at 298.15 K (Hartree): -387.102182
Heat capacity at 298.15 K (cal/mol K): 30.926
Atomization energy at 0 K (kcal/mol): -2026.018228012
Atomization energy at 298.15 K (kcal/mol): -2039.97528319
Atomization enthalpy at 298.15 K (kcal/mol): -2051.830183218
Atomization free energy at 298.15 K (kcal/mol): -1883.14823391