Molecule SMILES: CC12CN3CCC13CO2
Rotational constants A, B, C (GHz): 2.63111, 1.67802, 1.50651
Dipole moment mu (Debye): 2.3237
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 1001.5693
Zero-point vibrational energy (Hartree): 0.171211
Internal energy at 0 K (Hartree): -403.084305
Internal energy at 298.15 K (Hartree): -403.076383
Enthalpy at 298.15 K (Hartree): -403.075438
Free energy at 298.15 K (Hartree): -403.116428
Heat capacity at 298.15 K (cal/mol K): 31.421
Atomization energy at 0 K (kcal/mol): -1885.951944122
Atomization energy at 298.15 K (kcal/mol): -1898.7562652671
Atomization enthalpy at 298.15 K (kcal/mol): -1910.017541781
Atomization free energy at 298.15 K (kcal/mol): -1749.860929747