Molecule SMILES: O=CN1C2C3NC2C13
Rotational constants A, B, C (GHz): 6.82159, 1.50944, 1.46437
Dipole moment mu (Debye): 2.6667
Isotropic polarizability alpha (Bohr^3): 63.32
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 843.4232
Zero-point vibrational energy (Hartree): 0.107927
Internal energy at 0 K (Hartree): -378.617254
Internal energy at 298.15 K (Hartree): -378.611177
Enthalpy at 298.15 K (Hartree): -378.610233
Free energy at 298.15 K (Hartree): -378.647665
Heat capacity at 298.15 K (cal/mol K): 23.211
Atomization energy at 0 K (kcal/mol): -1348.802357595
Atomization energy at 298.15 K (kcal/mol): -1357.431861363
Atomization enthalpy at 298.15 K (kcal/mol): -1365.136416865
Atomization free energy at 298.15 K (kcal/mol): -1253.883463728