Molecule SMILES: O=CNC1CN2CC12
Rotational constants A, B, C (GHz): 5.89354, 1.20732, 1.14236
Dipole moment mu (Debye): 3.5511
Isotropic polarizability alpha (Bohr^3): 66.26
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1043.3695
Zero-point vibrational energy (Hartree): 0.131714
Internal energy at 0 K (Hartree): -379.89369
Internal energy at 298.15 K (Hartree): -379.886372
Enthalpy at 298.15 K (Hartree): -379.885427
Free energy at 298.15 K (Hartree): -379.926345
Heat capacity at 298.15 K (cal/mol K): 26.716
Atomization energy at 0 K (kcal/mol): -1521.925815605
Atomization energy at 298.15 K (kcal/mol): -1531.553686192
Atomization enthalpy at 298.15 K (kcal/mol): -1540.443606195
Atomization free energy at 298.15 K (kcal/mol): -1415.044090162