Molecule SMILES: OC1C=CC2CC3C1N23
Rotational constants A, B, C (GHz): 2.61279, 1.96598, 1.55762
Dipole moment mu (Debye): 1.9559
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 915.3109
Zero-point vibrational energy (Hartree): 0.150322
Internal energy at 0 K (Hartree): -401.901946
Internal energy at 298.15 K (Hartree): -401.894859
Enthalpy at 298.15 K (Hartree): -401.893915
Free energy at 298.15 K (Hartree): -401.933185
Heat capacity at 298.15 K (cal/mol K): 28.838
Atomization energy at 0 K (kcal/mol): -1771.8626503051
Atomization energy at 298.15 K (kcal/mol): -1783.413835977
Atomization enthalpy at 298.15 K (kcal/mol): -1793.48974799
Atomization free energy at 298.15 K (kcal/mol): -1648.5878797461