Molecule SMILES: O=CNC12CC1N1CC21
Rotational constants A, B, C (GHz): 4.0106, 1.12953, 1.11632
Dipole moment mu (Debye): 2.1345
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1134.7918
Zero-point vibrational energy (Hartree): 0.136163
Internal energy at 0 K (Hartree): -417.934003
Internal energy at 298.15 K (Hartree): -417.926241
Enthalpy at 298.15 K (Hartree): -417.925297
Free energy at 298.15 K (Hartree): -417.966944
Heat capacity at 298.15 K (cal/mol K): 29.759
Atomization energy at 0 K (kcal/mol): -1643.3745349741
Atomization energy at 298.15 K (kcal/mol): -1653.612971818
Atomization enthalpy at 298.15 K (kcal/mol): -1663.095887826
Atomization free energy at 298.15 K (kcal/mol): -1527.5451587001