Molecule SMILES: CC1(CO)C2C3CC2N13
Rotational constants A, B, C (GHz): 3.3497, 1.38761, 1.20034
Dipole moment mu (Debye): 2.6099
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1097.3265
Zero-point vibrational energy (Hartree): 0.171
Internal energy at 0 K (Hartree): -403.04489
Internal energy at 298.15 K (Hartree): -403.036809
Enthalpy at 298.15 K (Hartree): -403.035865
Free energy at 298.15 K (Hartree): -403.077184
Heat capacity at 298.15 K (cal/mol K): 32.264
Atomization energy at 0 K (kcal/mol): -1861.2186768871
Atomization energy at 298.15 K (kcal/mol): -1873.923224101
Atomization enthalpy at 298.15 K (kcal/mol): -1885.185128124
Atomization free energy at 298.15 K (kcal/mol): -1725.234966551