Molecule SMILES: C1C2CN1C1=COC=C21
Rotational constants A, B, C (GHz): 4.18819, 1.60787, 1.3919
Dipole moment mu (Debye): 1.9397
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 918.119
Zero-point vibrational energy (Hartree): 0.128482
Internal energy at 0 K (Hartree): -400.699104
Internal energy at 298.15 K (Hartree): -400.693261
Enthalpy at 298.15 K (Hartree): -400.692317
Free energy at 298.15 K (Hartree): -400.72912
Heat capacity at 298.15 K (cal/mol K): 24.819
Atomization energy at 0 K (kcal/mol): -1644.920089641
Atomization energy at 298.15 K (kcal/mol): -1655.4747910211
Atomization enthalpy at 298.15 K (kcal/mol): -1664.364711024
Atomization free energy at 298.15 K (kcal/mol): -1534.2488373471