Molecule SMILES: CC1=CC(=N)OC=C1N
Rotational constants A, B, C (GHz): 3.04306, 1.37968, 0.95662
Dipole moment mu (Debye): 4.5285
Isotropic polarizability alpha (Bohr^3): 82.87
HOMO energy (Hartree): -0.1898
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.1542
Electronic spatial extent r2 (Bohr^2): 1193.6631
Zero-point vibrational energy (Hartree): 0.136919
Internal energy at 0 K (Hartree): -418.041191
Internal energy at 298.15 K (Hartree): -418.032825
Enthalpy at 298.15 K (Hartree): -418.031881
Free energy at 298.15 K (Hartree): -418.073833
Heat capacity at 298.15 K (cal/mol K): 32.218
Atomization energy at 0 K (kcal/mol): -1710.6359696661
Atomization energy at 298.15 K (kcal/mol): -1720.495391074
Atomization enthalpy at 298.15 K (kcal/mol): -1729.978307082
Atomization free energy at 298.15 K (kcal/mol): -1594.618968201