Molecule SMILES: CC1=Cc2cnoc2C1
Rotational constants A, B, C (GHz): 5.10579, 1.19882, 0.98266
Dipole moment mu (Debye): 3.6479
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.1951
Electronic spatial extent r2 (Bohr^2): 1161.9439
Zero-point vibrational energy (Hartree): 0.125628
Internal energy at 0 K (Hartree): -400.752589
Internal energy at 298.15 K (Hartree): -400.74537
Enthalpy at 298.15 K (Hartree): -400.744426
Free energy at 298.15 K (Hartree): -400.784145
Heat capacity at 298.15 K (cal/mol K): 27.839
Atomization energy at 0 K (kcal/mol): -1678.4824085061
Atomization energy at 298.15 K (kcal/mol): -1688.1736575021
Atomization enthalpy at 298.15 K (kcal/mol): -1697.063577505
Atomization free energy at 298.15 K (kcal/mol): -1568.7775200721