Molecule SMILES: CC1C=CC2N=COC12
Rotational constants A, B, C (GHz): 2.75746, 1.84351, 1.30165
Dipole moment mu (Debye): 1.8075
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 990.875
Zero-point vibrational energy (Hartree): 0.150347
Internal energy at 0 K (Hartree): -401.979725
Internal energy at 298.15 K (Hartree): -401.97242
Enthalpy at 298.15 K (Hartree): -401.971476
Free energy at 298.15 K (Hartree): -402.01166
Heat capacity at 298.15 K (cal/mol K): 28.529
Atomization energy at 0 K (kcal/mol): -1820.669672816
Atomization energy at 298.15 K (kcal/mol): -1832.0840615261
Atomization enthalpy at 298.15 K (kcal/mol): -1842.159973539
Atomization free energy at 298.15 K (kcal/mol): -1697.8316485211