Molecule SMILES: N=C1NC(=O)CN2CC12
Rotational constants A, B, C (GHz): 2.45103, 1.79118, 1.16199
Dipole moment mu (Debye): 0.7414
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1027.0168
Zero-point vibrational energy (Hartree): 0.127015
Internal energy at 0 K (Hartree): -434.088124
Internal energy at 298.15 K (Hartree): -434.080845
Enthalpy at 298.15 K (Hartree): -434.079901
Free energy at 298.15 K (Hartree): -434.120013
Heat capacity at 298.15 K (cal/mol K): 28.289
Atomization energy at 0 K (kcal/mol): -1591.482678219
Atomization energy at 298.15 K (kcal/mol): -1601.135021657
Atomization enthalpy at 298.15 K (kcal/mol): -1610.02494166
Atomization free energy at 298.15 K (kcal/mol): -1481.370536444