Molecule SMILES: CC1CNC2=C1ON=N2
Rotational constants A, B, C (GHz): 3.03739, 1.62974, 1.11092
Dipole moment mu (Debye): 4.8332
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.1763
Electronic spatial extent r2 (Bohr^2): 1050.3803
Zero-point vibrational energy (Hartree): 0.125813
Internal energy at 0 K (Hartree): -434.031294
Internal energy at 298.15 K (Hartree): -434.023832
Enthalpy at 298.15 K (Hartree): -434.022887
Free energy at 298.15 K (Hartree): -434.063289
Heat capacity at 298.15 K (cal/mol K): 28.315
Atomization energy at 0 K (kcal/mol): -1555.821341749
Atomization energy at 298.15 K (kcal/mol): -1565.3588510401
Atomization enthalpy at 298.15 K (kcal/mol): -1574.248143534
Atomization free energy at 298.15 K (kcal/mol): -1445.775715928