Molecule SMILES: C1CCC2(CC1)COC2
Rotational constants A, B, C (GHz): 3.12465, 1.22281, 1.0924
Dipole moment mu (Debye): 2.0724
Isotropic polarizability alpha (Bohr^3): 84.3
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1223.9433
Zero-point vibrational energy (Hartree): 0.208612
Internal energy at 0 K (Hartree): -388.295788
Internal energy at 298.15 K (Hartree): -388.287502
Enthalpy at 298.15 K (Hartree): -388.286558
Free energy at 298.15 K (Hartree): -388.329041
Heat capacity at 298.15 K (cal/mol K): 32.736
Atomization energy at 0 K (kcal/mol): -2166.9209813991
Atomization energy at 298.15 K (kcal/mol): -2182.1631750091
Atomization enthalpy at 298.15 K (kcal/mol): -2195.204067047
Atomization free energy at 298.15 K (kcal/mol): -2011.790716455