Molecule SMILES: C1C2CC1C1CC2CO1
Rotational constants A, B, C (GHz): 2.80491, 1.88097, 1.85288
Dipole moment mu (Debye): 1.5265
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3239
Electronic spatial extent r2 (Bohr^2): 898.7552
Zero-point vibrational energy (Hartree): 0.188528
Internal energy at 0 K (Hartree): -387.069243
Internal energy at 298.15 K (Hartree): -387.063196
Enthalpy at 298.15 K (Hartree): -387.062252
Free energy at 298.15 K (Hartree): -387.099143
Heat capacity at 298.15 K (cal/mol K): 27.615
Atomization energy at 0 K (kcal/mol): -2025.104574908
Atomization energy at 298.15 K (kcal/mol): -2039.9746556811
Atomization enthalpy at 298.15 K (kcal/mol): -2051.829555709
Atomization free energy at 298.15 K (kcal/mol): -1881.2412340591