Molecule SMILES: OC1C2CC11COCC21
Rotational constants A, B, C (GHz): 2.9137, 1.55384, 1.41044
Dipole moment mu (Debye): 2.0463
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 998.5989
Zero-point vibrational energy (Hartree): 0.161306
Internal energy at 0 K (Hartree): -422.945448
Internal energy at 298.15 K (Hartree): -422.93808
Enthalpy at 298.15 K (Hartree): -422.937136
Free energy at 298.15 K (Hartree): -422.977039
Heat capacity at 298.15 K (cal/mol K): 29.769
Atomization energy at 0 K (kcal/mol): -1811.0888654041
Atomization energy at 298.15 K (kcal/mol): -1823.352273791
Atomization enthalpy at 298.15 K (kcal/mol): -1834.021181809
Atomization free energy at 298.15 K (kcal/mol): -1681.4015803741