Molecule SMILES: COC1CC(=O)C1(C)C
Rotational constants A, B, C (GHz): 2.50854, 1.22636, 1.0246
Dipole moment mu (Debye): 2.8416
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1279.1403
Zero-point vibrational energy (Hartree): 0.178842
Internal energy at 0 K (Hartree): -424.232383
Internal energy at 298.15 K (Hartree): -424.222022
Enthalpy at 298.15 K (Hartree): -424.221078
Free energy at 298.15 K (Hartree): -424.267707
Heat capacity at 298.15 K (cal/mol K): 37.426
Atomization energy at 0 K (kcal/mol): -1990.8005404051
Atomization energy at 298.15 K (kcal/mol): -2002.962919843
Atomization enthalpy at 298.15 K (kcal/mol): -2014.817819871
Atomization free energy at 298.15 K (kcal/mol): -1850.0847847