Molecule SMILES: CC1=CC2C(C=O)N2C1
Rotational constants A, B, C (GHz): 2.58046, 1.6419, 1.32789
Dipole moment mu (Debye): 1.4298
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 1030.9338
Zero-point vibrational energy (Hartree): 0.14722
Internal energy at 0 K (Hartree): -401.940946
Internal energy at 298.15 K (Hartree): -401.932807
Enthalpy at 298.15 K (Hartree): -401.931862
Free energy at 298.15 K (Hartree): -401.973498
Heat capacity at 298.15 K (cal/mol K): 30.882
Atomization energy at 0 K (kcal/mol): -1796.3355013051
Atomization energy at 298.15 K (kcal/mol): -1807.2265475091
Atomization enthalpy at 298.15 K (kcal/mol): -1817.301832013
Atomization free energy at 298.15 K (kcal/mol): -1673.8846500631