Molecule SMILES: OC1CN2C=CC=C12
Rotational constants A, B, C (GHz): 4.93564, 1.77827, 1.39367
Dipole moment mu (Debye): 1.4728
Isotropic polarizability alpha (Bohr^3): 68.91
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 861.0618
Zero-point vibrational energy (Hartree): 0.121047
Internal energy at 0 K (Hartree): -362.657305
Internal energy at 298.15 K (Hartree): -362.650705
Enthalpy at 298.15 K (Hartree): -362.64976
Free energy at 298.15 K (Hartree): -362.688177
Heat capacity at 298.15 K (cal/mol K): 25.322
Atomization energy at 0 K (kcal/mol): -1522.538891898
Atomization energy at 298.15 K (kcal/mol): -1531.729388712
Atomization enthalpy at 298.15 K (kcal/mol): -1540.02631271
Atomization free energy at 298.15 K (kcal/mol): -1421.531905713