Molecule SMILES: C(C1CO1)C12CC1CC2
Rotational constants A, B, C (GHz): 4.06227, 0.96841, 0.88052
Dipole moment mu (Debye): 1.7506
Isotropic polarizability alpha (Bohr^3): 83.11
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0889
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 1384.5305
Zero-point vibrational energy (Hartree): 0.182714
Internal energy at 0 K (Hartree): -387.039006
Internal energy at 298.15 K (Hartree): -387.030486
Enthalpy at 298.15 K (Hartree): -387.029542
Free energy at 298.15 K (Hartree): -387.072993
Heat capacity at 298.15 K (cal/mol K): 32.513
Atomization energy at 0 K (kcal/mol): -2006.130585275
Atomization energy at 298.15 K (kcal/mol): -2019.448836291
Atomization enthalpy at 298.15 K (kcal/mol): -2031.303736319
Atomization free energy at 298.15 K (kcal/mol): -1864.831873709