Molecule SMILES: COC12CC3CC1(C)C23
Rotational constants A, B, C (GHz): 2.60252, 1.64402, 1.19136
Dipole moment mu (Debye): 1.0992
Isotropic polarizability alpha (Bohr^3): 82.99
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0965
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 1119.1371
Zero-point vibrational energy (Hartree): 0.181881
Internal energy at 0 K (Hartree): -387.034005
Internal energy at 298.15 K (Hartree): -387.025302
Enthalpy at 298.15 K (Hartree): -387.024358
Free energy at 298.15 K (Hartree): -387.06705
Heat capacity at 298.15 K (cal/mol K): 33.723
Atomization energy at 0 K (kcal/mol): -2002.992412766
Atomization energy at 298.15 K (kcal/mol): -2016.1958296351
Atomization enthalpy at 298.15 K (kcal/mol): -2028.050729663
Atomization free energy at 298.15 K (kcal/mol): -1861.1025877221