Molecule SMILES: COC12CC(C1)CC2C
Rotational constants A, B, C (GHz): 2.38954, 1.60848, 1.18846
Dipole moment mu (Debye): 1.0228
Isotropic polarizability alpha (Bohr^3): 85.09
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.088
HOMO-LUMO gap (Hartree): 0.3324
Electronic spatial extent r2 (Bohr^2): 1160.1254
Zero-point vibrational energy (Hartree): 0.20682
Internal energy at 0 K (Hartree): -388.280645
Internal energy at 298.15 K (Hartree): -388.271846
Enthalpy at 298.15 K (Hartree): -388.270902
Free energy at 298.15 K (Hartree): -388.313709
Heat capacity at 298.15 K (cal/mol K): 34.839
Atomization energy at 0 K (kcal/mol): -2157.418612612
Atomization energy at 298.15 K (kcal/mol): -2172.3388941051
Atomization enthalpy at 298.15 K (kcal/mol): -2185.379786143
Atomization free energy at 298.15 K (kcal/mol): -2002.1697484671