Molecule SMILES: CC1CC23OC4C2C1C34
Rotational constants A, B, C (GHz): 3.98412, 1.51983, 1.36717
Dipole moment mu (Debye): 2.209
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 989.5848
Zero-point vibrational energy (Hartree): 0.160295
Internal energy at 0 K (Hartree): -385.785144
Internal energy at 298.15 K (Hartree): -385.778293
Enthalpy at 298.15 K (Hartree): -385.777349
Free energy at 298.15 K (Hartree): -385.816024
Heat capacity at 298.15 K (cal/mol K): 28.829
Atomization energy at 0 K (kcal/mol): -1847.1725154311
Atomization energy at 298.15 K (kcal/mol): -1859.7609734801
Atomization enthalpy at 298.15 K (kcal/mol): -1870.429881498
Atomization free energy at 298.15 K (kcal/mol): -1717.2950951741