Molecule SMILES: CC12CN3C1C2C3C=O
Rotational constants A, B, C (GHz): 4.49848, 1.10048, 1.01575
Dipole moment mu (Debye): 3.9167
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1200.3538
Zero-point vibrational energy (Hartree): 0.146853
Internal energy at 0 K (Hartree): -401.879232
Internal energy at 298.15 K (Hartree): -401.871234
Enthalpy at 298.15 K (Hartree): -401.87029
Free energy at 298.15 K (Hartree): -401.91197
Heat capacity at 298.15 K (cal/mol K): 30.439
Atomization energy at 0 K (kcal/mol): -1757.609410879
Atomization energy at 298.15 K (kcal/mol): -1768.5889358521
Atomization enthalpy at 298.15 K (kcal/mol): -1778.664847865
Atomization free energy at 298.15 K (kcal/mol): -1635.275276311