Molecule SMILES: CCC1CC1CCOC
Rotational constants A, B, C (GHz): 4.39829, 0.56028, 0.53144
Dipole moment mu (Debye): 0.9398
Isotropic polarizability alpha (Bohr^3): 91.4
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0911
HOMO-LUMO gap (Hartree): 0.3402
Electronic spatial extent r2 (Bohr^2): 2210.4087
Zero-point vibrational energy (Hartree): 0.227175
Internal energy at 0 K (Hartree): -389.473393
Internal energy at 298.15 K (Hartree): -389.462192
Enthalpy at 298.15 K (Hartree): -389.461248
Free energy at 298.15 K (Hartree): -389.511036
Heat capacity at 298.15 K (cal/mol K): 39.693
Atomization energy at 0 K (kcal/mol): -2278.0270974301
Atomization energy at 298.15 K (kcal/mol): -2293.2172077931
Atomization enthalpy at 298.15 K (kcal/mol): -2307.444091841
Atomization free energy at 298.15 K (kcal/mol): -2112.2806352241