Molecule SMILES: CC1CC2CC2OC1C
Rotational constants A, B, C (GHz): 2.44548, 1.52846, 1.22527
Dipole moment mu (Debye): 1.2871
Isotropic polarizability alpha (Bohr^3): 84.73
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1156.6622
Zero-point vibrational energy (Hartree): 0.206641
Internal energy at 0 K (Hartree): -388.289302
Internal energy at 298.15 K (Hartree): -388.280401
Enthalpy at 298.15 K (Hartree): -388.279456
Free energy at 298.15 K (Hartree): -388.322262
Heat capacity at 298.15 K (cal/mol K): 35.37
Atomization energy at 0 K (kcal/mol): -2162.8509580251
Atomization energy at 298.15 K (kcal/mol): -2177.7072336001
Atomization enthalpy at 298.15 K (kcal/mol): -2190.747498129
Atomization free energy at 298.15 K (kcal/mol): -2007.5368329441