Molecule SMILES: CC1OC23CC4C2CC134
Rotational constants A, B, C (GHz): 3.09086, 1.74916, 1.5326
Dipole moment mu (Debye): 1.5251
Isotropic polarizability alpha (Bohr^3): 79.81
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0531
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 951.499
Zero-point vibrational energy (Hartree): 0.159184
Internal energy at 0 K (Hartree): -385.734928
Internal energy at 298.15 K (Hartree): -385.727776
Enthalpy at 298.15 K (Hartree): -385.726832
Free energy at 298.15 K (Hartree): -385.765929
Heat capacity at 298.15 K (cal/mol K): 29.766
Atomization energy at 0 K (kcal/mol): -1815.6615234871
Atomization energy at 298.15 K (kcal/mol): -1828.061101327
Atomization enthalpy at 298.15 K (kcal/mol): -1838.730009345
Atomization free energy at 298.15 K (kcal/mol): -1685.860031819