Molecule SMILES: NC12C3CN=C1OC23
Rotational constants A, B, C (GHz): 3.36348, 2.52853, 2.02115
Dipole moment mu (Debye): 3.2135
Isotropic polarizability alpha (Bohr^3): 62.1
HOMO energy (Hartree): -0.2083
LUMO energy (Hartree): -0.0562
HOMO-LUMO gap (Hartree): 0.1521
Electronic spatial extent r2 (Bohr^2): 707.6134
Zero-point vibrational energy (Hartree): 0.106709
Internal energy at 0 K (Hartree): -378.56878
Internal energy at 298.15 K (Hartree): -378.562351
Enthalpy at 298.15 K (Hartree): -378.561407
Free energy at 298.15 K (Hartree): -378.598834
Heat capacity at 298.15 K (cal/mol K): 25.593
Atomization energy at 0 K (kcal/mol): -1318.384486329
Atomization energy at 298.15 K (kcal/mol): -1326.793106929
Atomization enthalpy at 298.15 K (kcal/mol): -1334.497662431
Atomization free energy at 298.15 K (kcal/mol): -1223.241571749