Molecule SMILES: O=C1C2CN3C2C=CC13
Rotational constants A, B, C (GHz): 2.62096, 2.30247, 1.69436
Dipole moment mu (Debye): 1.9699
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.1831
Electronic spatial extent r2 (Bohr^2): 831.7667
Zero-point vibrational energy (Hartree): 0.127462
Internal energy at 0 K (Hartree): -400.723326
Internal energy at 298.15 K (Hartree): -400.717337
Enthalpy at 298.15 K (Hartree): -400.716392
Free energy at 298.15 K (Hartree): -400.75341
Heat capacity at 298.15 K (cal/mol K): 25.327
Atomization energy at 0 K (kcal/mol): -1660.119612639
Atomization energy at 298.15 K (kcal/mol): -1670.582697705
Atomization enthalpy at 298.15 K (kcal/mol): -1679.471990199
Atomization free energy at 298.15 K (kcal/mol): -1549.491030957