Molecule SMILES: C1CC2CCC1COC2
Rotational constants A, B, C (GHz): 2.04383, 1.89681, 1.66491
Dipole moment mu (Debye): 1.1808
Isotropic polarizability alpha (Bohr^3): 83.14
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1015.1547
Zero-point vibrational energy (Hartree): 0.211055
Internal energy at 0 K (Hartree): -388.311646
Internal energy at 298.15 K (Hartree): -388.303968
Enthalpy at 298.15 K (Hartree): -388.303024
Free energy at 298.15 K (Hartree): -388.344016
Heat capacity at 298.15 K (cal/mol K): 31.301
Atomization energy at 0 K (kcal/mol): -2176.8720191211
Atomization energy at 298.15 K (kcal/mol): -2192.4957382031
Atomization enthalpy at 298.15 K (kcal/mol): -2205.536630241
Atomization free energy at 298.15 K (kcal/mol): -2021.1876637301