Molecule SMILES: O=CC12CC3CN(C1)C23
Rotational constants A, B, C (GHz): 3.75611, 1.42616, 1.22791
Dipole moment mu (Debye): 3.357
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.1831
Electronic spatial extent r2 (Bohr^2): 1028.6108
Zero-point vibrational energy (Hartree): 0.148749
Internal energy at 0 K (Hartree): -401.892005
Internal energy at 298.15 K (Hartree): -401.884816
Enthalpy at 298.15 K (Hartree): -401.883872
Free energy at 298.15 K (Hartree): -401.923774
Heat capacity at 298.15 K (cal/mol K): 28.314
Atomization energy at 0 K (kcal/mol): -1765.6245833361
Atomization energy at 298.15 K (kcal/mol): -1777.11176309
Atomization enthalpy at 298.15 K (kcal/mol): -1787.187675103
Atomization free energy at 298.15 K (kcal/mol): -1642.6823925471