Molecule SMILES: CN1N=CC=C1C1CO1
Rotational constants A, B, C (GHz): 3.34536, 1.38792, 1.05668
Dipole moment mu (Debye): 2.2704
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 1115.7253
Zero-point vibrational energy (Hartree): 0.137625
Internal energy at 0 K (Hartree): -418.001289
Internal energy at 298.15 K (Hartree): -417.993378
Enthalpy at 298.15 K (Hartree): -417.992433
Free energy at 298.15 K (Hartree): -418.034014
Heat capacity at 298.15 K (cal/mol K): 29.289
Atomization energy at 0 K (kcal/mol): -1685.597105548
Atomization energy at 298.15 K (kcal/mol): -1695.742043551
Atomization enthalpy at 298.15 K (kcal/mol): -1705.22433205
Atomization free energy at 298.15 K (kcal/mol): -1569.63218733