Molecule SMILES: O=C1C2C3CNC1CN23
Rotational constants A, B, C (GHz): 2.60048, 1.93145, 1.70797
Dipole moment mu (Debye): 3.4456
Isotropic polarizability alpha (Bohr^3): 71.15
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 877.9014
Zero-point vibrational energy (Hartree): 0.139975
Internal energy at 0 K (Hartree): -417.999261
Internal energy at 298.15 K (Hartree): -417.992692
Enthalpy at 298.15 K (Hartree): -417.991747
Free energy at 298.15 K (Hartree): -418.030041
Heat capacity at 298.15 K (cal/mol K): 26.779
Atomization energy at 0 K (kcal/mol): -1684.324517296
Atomization energy at 298.15 K (kcal/mol): -1695.311572377
Atomization enthalpy at 298.15 K (kcal/mol): -1704.793860876
Atomization free energy at 298.15 K (kcal/mol): -1567.1390940731