Molecule SMILES: NC1=NC2C3CC3C2O1
Rotational constants A, B, C (GHz): 3.65244, 1.48841, 1.41906
Dipole moment mu (Debye): 1.319
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0577
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 964.4373
Zero-point vibrational energy (Hartree): 0.139052
Internal energy at 0 K (Hartree): -417.999023
Internal energy at 298.15 K (Hartree): -417.992146
Enthalpy at 298.15 K (Hartree): -417.991202
Free energy at 298.15 K (Hartree): -418.030044
Heat capacity at 298.15 K (cal/mol K): 28.256
Atomization energy at 0 K (kcal/mol): -1684.175170154
Atomization energy at 298.15 K (kcal/mol): -1694.968952463
Atomization enthalpy at 298.15 K (kcal/mol): -1704.451868471
Atomization free energy at 298.15 K (kcal/mol): -1567.1409766