Molecule SMILES: CC1=C(NC=C1)OC=N
Rotational constants A, B, C (GHz): 3.13942, 1.18853, 0.90469
Dipole moment mu (Debye): 2.6831
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2051
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1267.0076
Zero-point vibrational energy (Hartree): 0.13601
Internal energy at 0 K (Hartree): -418.039864
Internal energy at 298.15 K (Hartree): -418.03095
Enthalpy at 298.15 K (Hartree): -418.030006
Free energy at 298.15 K (Hartree): -418.07445
Heat capacity at 298.15 K (cal/mol K): 31.983
Atomization energy at 0 K (kcal/mol): -1709.8032652231
Atomization energy at 298.15 K (kcal/mol): -1719.3188116991
Atomization enthalpy at 298.15 K (kcal/mol): -1728.801727707
Atomization free energy at 298.15 K (kcal/mol): -1595.006141254