Molecule SMILES: CC12C3CC1N3C2C=O
Rotational constants A, B, C (GHz): 2.94025, 1.55648, 1.29674
Dipole moment mu (Debye): 2.204
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1026.0136
Zero-point vibrational energy (Hartree): 0.146289
Internal energy at 0 K (Hartree): -401.859678
Internal energy at 298.15 K (Hartree): -401.851667
Enthalpy at 298.15 K (Hartree): -401.850723
Free energy at 298.15 K (Hartree): -401.892381
Heat capacity at 298.15 K (cal/mol K): 30.371
Atomization energy at 0 K (kcal/mol): -1745.339099893
Atomization energy at 298.15 K (kcal/mol): -1756.3104672491
Atomization enthalpy at 298.15 K (kcal/mol): -1766.386379262
Atomization free energy at 298.15 K (kcal/mol): -1622.9830025101