Molecule SMILES: O=C1CC2NC12C1CC1
Rotational constants A, B, C (GHz): 2.79909, 1.48907, 1.15502
Dipole moment mu (Debye): 3.4629
Isotropic polarizability alpha (Bohr^3): 76.93
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1098.5668
Zero-point vibrational energy (Hartree): 0.147574
Internal energy at 0 K (Hartree): -401.904994
Internal energy at 298.15 K (Hartree): -401.896936
Enthalpy at 298.15 K (Hartree): -401.895992
Free energy at 298.15 K (Hartree): -401.938168
Heat capacity at 298.15 K (cal/mol K): 30.796
Atomization energy at 0 K (kcal/mol): -1773.775297737
Atomization energy at 298.15 K (kcal/mol): -1784.71717217
Atomization enthalpy at 298.15 K (kcal/mol): -1794.793084183
Atomization free energy at 298.15 K (kcal/mol): -1651.7147570931