Molecule SMILES: C1C(=NO)C(=NO)CN1
Rotational constants A, B, C (GHz): 1.90067, 1.75757, 0.9366
Dipole moment mu (Debye): 0.8947
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0469
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 1186.2867
Zero-point vibrational energy (Hartree): 0.124727
Internal energy at 0 K (Hartree): -471.111166
Internal energy at 298.15 K (Hartree): -471.102776
Enthalpy at 298.15 K (Hartree): -471.101832
Free energy at 298.15 K (Hartree): -471.144307
Heat capacity at 298.15 K (cal/mol K): 31.337
Atomization energy at 0 K (kcal/mol): -1469.2658878341
Atomization energy at 298.15 K (kcal/mol): -1478.2204412641
Atomization enthalpy at 298.15 K (kcal/mol): -1487.110361267
Atomization free energy at 298.15 K (kcal/mol): -1359.6833636551