Molecule SMILES: O=CNC1C2C3CC1N23
Rotational constants A, B, C (GHz): 4.52868, 1.06213, 1.02313
Dipole moment mu (Debye): 4.1608
Isotropic polarizability alpha (Bohr^3): 73.12
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1182.989
Zero-point vibrational energy (Hartree): 0.137957
Internal energy at 0 K (Hartree): -417.970413
Internal energy at 298.15 K (Hartree): -417.963
Enthalpy at 298.15 K (Hartree): -417.962055
Free energy at 298.15 K (Hartree): -418.003298
Heat capacity at 298.15 K (cal/mol K): 28.06
Atomization energy at 0 K (kcal/mol): -1666.222137664
Atomization energy at 298.15 K (kcal/mol): -1676.6795751491
Atomization enthalpy at 298.15 K (kcal/mol): -1686.161863648
Atomization free energy at 298.15 K (kcal/mol): -1550.357620886