Molecule SMILES: C1C2C3N=COC3CN12
Rotational constants A, B, C (GHz): 3.13541, 1.84556, 1.51814
Dipole moment mu (Debye): 1.0684
Isotropic polarizability alpha (Bohr^3): 69.82
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 891.5132
Zero-point vibrational energy (Hartree): 0.139983
Internal energy at 0 K (Hartree): -417.999398
Internal energy at 298.15 K (Hartree): -417.992977
Enthalpy at 298.15 K (Hartree): -417.992033
Free energy at 298.15 K (Hartree): -418.030319
Heat capacity at 298.15 K (cal/mol K): 25.867
Atomization energy at 0 K (kcal/mol): -1684.410486029
Atomization energy at 298.15 K (kcal/mol): -1695.490412442
Atomization enthalpy at 298.15 K (kcal/mol): -1704.97332845
Atomization free energy at 298.15 K (kcal/mol): -1567.313541575