Molecule SMILES: CC1=COC(=N)C(C)=C1
Rotational constants A, B, C (GHz): 2.97549, 1.36988, 0.94896
Dipole moment mu (Debye): 3.1026
Isotropic polarizability alpha (Bohr^3): 86.39
HOMO energy (Hartree): -0.2042
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.167
Electronic spatial extent r2 (Bohr^2): 1236.4372
Zero-point vibrational energy (Hartree): 0.147756
Internal energy at 0 K (Hartree): -401.998648
Internal energy at 298.15 K (Hartree): -401.990044
Enthalpy at 298.15 K (Hartree): -401.9891
Free energy at 298.15 K (Hartree): -402.031694
Heat capacity at 298.15 K (cal/mol K): 32.466
Atomization energy at 0 K (kcal/mol): -1832.5440256231
Atomization energy at 298.15 K (kcal/mol): -1843.143280142
Atomization enthalpy at 298.15 K (kcal/mol): -1853.219192155
Atomization free energy at 298.15 K (kcal/mol): -1710.403163827