Molecule SMILES: O=C1NC=NCC11CO1
Rotational constants A, B, C (GHz): 2.60141, 1.86592, 1.21743
Dipole moment mu (Debye): 2.0125
Isotropic polarizability alpha (Bohr^3): 67.32
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 977.5447
Zero-point vibrational energy (Hartree): 0.114256
Internal energy at 0 K (Hartree): -453.965033
Internal energy at 298.15 K (Hartree): -453.957721
Enthalpy at 298.15 K (Hartree): -453.956777
Free energy at 298.15 K (Hartree): -453.997081
Heat capacity at 298.15 K (cal/mol K): 27.597
Atomization energy at 0 K (kcal/mol): -1526.512906395
Atomization energy at 298.15 K (kcal/mol): -1535.255989292
Atomization enthalpy at 298.15 K (kcal/mol): -1543.55291329
Atomization free energy at 298.15 K (kcal/mol): -1423.238102684