Molecule SMILES: CC1C2COCC(C)C12
Rotational constants A, B, C (GHz): 1.87548, 1.82428, 1.23642
Dipole moment mu (Debye): 1.3586
Isotropic polarizability alpha (Bohr^3): 84.55
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 1154.3911
Zero-point vibrational energy (Hartree): 0.207633
Internal energy at 0 K (Hartree): -388.28369
Internal energy at 298.15 K (Hartree): -388.274837
Enthalpy at 298.15 K (Hartree): -388.273893
Free energy at 298.15 K (Hartree): -388.31667
Heat capacity at 298.15 K (cal/mol K): 34.892
Atomization energy at 0 K (kcal/mol): -2159.329377517
Atomization energy at 298.15 K (kcal/mol): -2174.215773524
Atomization enthalpy at 298.15 K (kcal/mol): -2187.256665562
Atomization free energy at 298.15 K (kcal/mol): -2004.027802616