Molecule SMILES: O=C1CC2NC2C2CC12
Rotational constants A, B, C (GHz): 2.71685, 1.72209, 1.24026
Dipole moment mu (Debye): 3.5341
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1014.8009
Zero-point vibrational energy (Hartree): 0.150274
Internal energy at 0 K (Hartree): -401.941106
Internal energy at 298.15 K (Hartree): -401.933952
Enthalpy at 298.15 K (Hartree): -401.933008
Free energy at 298.15 K (Hartree): -401.972747
Heat capacity at 298.15 K (cal/mol K): 28.927
Atomization energy at 0 K (kcal/mol): -1796.435902745
Atomization energy at 298.15 K (kcal/mol): -1807.945045314
Atomization enthalpy at 298.15 K (kcal/mol): -1818.020957327
Atomization free energy at 298.15 K (kcal/mol): -1673.4133908041