Molecule SMILES: C1CC2(C1)CCC1OC21
Rotational constants A, B, C (GHz): 3.25338, 1.36856, 1.23541
Dipole moment mu (Debye): 1.7878
Isotropic polarizability alpha (Bohr^3): 81.16
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0889
HOMO-LUMO gap (Hartree): 0.3425
Electronic spatial extent r2 (Bohr^2): 1109.5356
Zero-point vibrational energy (Hartree): 0.184446
Internal energy at 0 K (Hartree): -387.078159
Internal energy at 298.15 K (Hartree): -387.070457
Enthalpy at 298.15 K (Hartree): -387.069513
Free energy at 298.15 K (Hartree): -387.110281
Heat capacity at 298.15 K (cal/mol K): 31.074
Atomization energy at 0 K (kcal/mol): -2030.6994451521
Atomization energy at 298.15 K (kcal/mol): -2044.5309985301
Atomization enthalpy at 298.15 K (kcal/mol): -2056.385898558
Atomization free energy at 298.15 K (kcal/mol): -1888.2304293011