Molecule SMILES: O=C1NC=NC2CC12
Rotational constants A, B, C (GHz): 3.56666, 2.37367, 1.59828
Dipole moment mu (Debye): 1.4704
Isotropic polarizability alpha (Bohr^3): 63.05
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 767.9337
Zero-point vibrational energy (Hartree): 0.11046
Internal energy at 0 K (Hartree): -378.760636
Internal energy at 298.15 K (Hartree): -378.75455
Enthalpy at 298.15 K (Hartree): -378.753606
Free energy at 298.15 K (Hartree): -378.790769
Heat capacity at 298.15 K (cal/mol K): 23.822
Atomization energy at 0 K (kcal/mol): -1438.775853033
Atomization energy at 298.15 K (kcal/mol): -1447.39970922
Atomization enthalpy at 298.15 K (kcal/mol): -1455.104264722
Atomization free energy at 298.15 K (kcal/mol): -1343.682511664