Molecule SMILES: O=CC1C=CC2CN1C2
Rotational constants A, B, C (GHz): 3.40612, 1.41167, 1.22458
Dipole moment mu (Debye): 2.7779
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1045.35
Zero-point vibrational energy (Hartree): 0.148948
Internal energy at 0 K (Hartree): -401.920282
Internal energy at 298.15 K (Hartree): -401.912937
Enthalpy at 298.15 K (Hartree): -401.911993
Free energy at 298.15 K (Hartree): -401.952387
Heat capacity at 298.15 K (cal/mol K): 28.832
Atomization energy at 0 K (kcal/mol): -1783.3686553291
Atomization energy at 298.15 K (kcal/mol): -1794.7579436791
Atomization enthalpy at 298.15 K (kcal/mol): -1804.833855692
Atomization free energy at 298.15 K (kcal/mol): -1660.637307564