Molecule SMILES: OC12CCC11NC2C=C1
Rotational constants A, B, C (GHz): 2.70298, 2.0834, 1.64178
Dipole moment mu (Debye): 2.6943
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2066
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 881.1008
Zero-point vibrational energy (Hartree): 0.147844
Internal energy at 0 K (Hartree): -401.806362
Internal energy at 298.15 K (Hartree): -401.799239
Enthalpy at 298.15 K (Hartree): -401.798295
Free energy at 298.15 K (Hartree): -401.837096
Heat capacity at 298.15 K (cal/mol K): 30.464
Atomization energy at 0 K (kcal/mol): -1711.882830049
Atomization energy at 298.15 K (kcal/mol): -1723.4114253971
Atomization enthalpy at 298.15 K (kcal/mol): -1733.48733741
Atomization free energy at 298.15 K (kcal/mol): -1588.2911674451