Molecule SMILES: COC1(C)C2CC1CC2
Rotational constants A, B, C (GHz): 2.89811, 1.43536, 1.27795
Dipole moment mu (Debye): 1.0347
Isotropic polarizability alpha (Bohr^3): 84.84
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3266
Electronic spatial extent r2 (Bohr^2): 1129.9682
Zero-point vibrational energy (Hartree): 0.206835
Internal energy at 0 K (Hartree): -388.272718
Internal energy at 298.15 K (Hartree): -388.264009
Enthalpy at 298.15 K (Hartree): -388.263065
Free energy at 298.15 K (Hartree): -388.305613
Heat capacity at 298.15 K (cal/mol K): 34.823
Atomization energy at 0 K (kcal/mol): -2152.444348769
Atomization energy at 298.15 K (kcal/mol): -2167.4211060721
Atomization enthalpy at 298.15 K (kcal/mol): -2180.46199811
Atomization free energy at 298.15 K (kcal/mol): -1997.0894356031