Molecule SMILES: CCC12CN3CC1(O)C23
Rotational constants A, B, C (GHz): 2.58981, 1.58774, 1.22949
Dipole moment mu (Debye): 1.2404
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 1094.49
Zero-point vibrational energy (Hartree): 0.170836
Internal energy at 0 K (Hartree): -403.070225
Internal energy at 298.15 K (Hartree): -403.061788
Enthalpy at 298.15 K (Hartree): -403.060844
Free energy at 298.15 K (Hartree): -403.103148
Heat capacity at 298.15 K (cal/mol K): 33.066
Atomization energy at 0 K (kcal/mol): -1877.116617402
Atomization energy at 298.15 K (kcal/mol): -1889.597771412
Atomization enthalpy at 298.15 K (kcal/mol): -1900.859675435
Atomization free energy at 298.15 K (kcal/mol): -1741.527610227