Molecule SMILES: CC1CC(C)(C)C1CO
Rotational constants A, B, C (GHz): 2.0459, 1.29426, 1.03781
Dipole moment mu (Debye): 1.2751
Isotropic polarizability alpha (Bohr^3): 88.52
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3328
Electronic spatial extent r2 (Bohr^2): 1342.6193
Zero-point vibrational energy (Hartree): 0.227195
Internal energy at 0 K (Hartree): -389.485792
Internal energy at 298.15 K (Hartree): -389.475058
Enthalpy at 298.15 K (Hartree): -389.474114
Free energy at 298.15 K (Hartree): -389.520805
Heat capacity at 298.15 K (cal/mol K): 40.909
Atomization energy at 0 K (kcal/mol): -2285.8075815211
Atomization energy at 298.15 K (kcal/mol): -2301.2907385871
Atomization enthalpy at 298.15 K (kcal/mol): -2315.517622635
Atomization free energy at 298.15 K (kcal/mol): -2118.4107706451