Molecule SMILES: CC1OC11C2CC2C1C
Rotational constants A, B, C (GHz): 2.48955, 1.42946, 1.18746
Dipole moment mu (Debye): 1.6778
Isotropic polarizability alpha (Bohr^3): 82.42
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3263
Electronic spatial extent r2 (Bohr^2): 1169.4455
Zero-point vibrational energy (Hartree): 0.181121
Internal energy at 0 K (Hartree): -387.050005
Internal energy at 298.15 K (Hartree): -387.04104
Enthalpy at 298.15 K (Hartree): -387.040096
Free energy at 298.15 K (Hartree): -387.083335
Heat capacity at 298.15 K (cal/mol K): 34.542
Atomization energy at 0 K (kcal/mol): -2013.032556766
Atomization energy at 298.15 K (kcal/mol): -2026.071566277
Atomization enthalpy at 298.15 K (kcal/mol): -2037.926466305
Atomization free energy at 298.15 K (kcal/mol): -1871.321571787