Molecule SMILES: CCC12CC3CC1OC23
Rotational constants A, B, C (GHz): 2.95797, 1.47503, 1.3319
Dipole moment mu (Debye): 1.6179
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 1079.9982
Zero-point vibrational energy (Hartree): 0.184206
Internal energy at 0 K (Hartree): -387.057015
Internal energy at 298.15 K (Hartree): -387.049369
Enthalpy at 298.15 K (Hartree): -387.048425
Free energy at 298.15 K (Hartree): -387.089065
Heat capacity at 298.15 K (cal/mol K): 31.091
Atomization energy at 0 K (kcal/mol): -2017.431394856
Atomization energy at 298.15 K (kcal/mol): -2031.2980887381
Atomization enthalpy at 298.15 K (kcal/mol): -2043.152988766
Atomization free energy at 298.15 K (kcal/mol): -1874.9171983571