Molecule SMILES: CC1C=CC2=C1ON=C2
Rotational constants A, B, C (GHz): 3.19247, 1.64834, 1.15299
Dipole moment mu (Debye): 3.2011
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 1029.7193
Zero-point vibrational energy (Hartree): 0.126247
Internal energy at 0 K (Hartree): -400.746153
Internal energy at 298.15 K (Hartree): -400.739133
Enthalpy at 298.15 K (Hartree): -400.738189
Free energy at 298.15 K (Hartree): -400.777567
Heat capacity at 298.15 K (cal/mol K): 27.397
Atomization energy at 0 K (kcal/mol): -1674.4437605821
Atomization energy at 298.15 K (kcal/mol): -1684.2598838691
Atomization enthalpy at 298.15 K (kcal/mol): -1693.149803872
Atomization free energy at 298.15 K (kcal/mol): -1564.64976587