Molecule SMILES: COC1CC2(C)CC1C2
Rotational constants A, B, C (GHz): 3.33342, 1.15689, 1.04343
Dipole moment mu (Debye): 0.9926
Isotropic polarizability alpha (Bohr^3): 86.32
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0884
HOMO-LUMO gap (Hartree): 0.3324
Electronic spatial extent r2 (Bohr^2): 1284.8905
Zero-point vibrational energy (Hartree): 0.20653
Internal energy at 0 K (Hartree): -388.281353
Internal energy at 298.15 K (Hartree): -388.27255
Enthalpy at 298.15 K (Hartree): -388.271606
Free energy at 298.15 K (Hartree): -388.314426
Heat capacity at 298.15 K (cal/mol K): 34.804
Atomization energy at 0 K (kcal/mol): -2157.8628889841
Atomization energy at 298.15 K (kcal/mol): -2172.7806604411
Atomization enthalpy at 298.15 K (kcal/mol): -2185.821552479
Atomization free energy at 298.15 K (kcal/mol): -2002.6196724201