Molecule SMILES: CCNc1coc(=O)o1
Rotational constants A, B, C (GHz): 4.62893, 0.88112, 0.7598
Dipole moment mu (Debye): 5.7825
Isotropic polarizability alpha (Bohr^3): 68.95
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1461.28
Zero-point vibrational energy (Hartree): 0.124035
Internal energy at 0 K (Hartree): -475.064622
Internal energy at 298.15 K (Hartree): -475.056116
Enthalpy at 298.15 K (Hartree): -475.055172
Free energy at 298.15 K (Hartree): -475.098832
Heat capacity at 298.15 K (cal/mol K): 30.518
Atomization energy at 0 K (kcal/mol): -1600.9342187771
Atomization energy at 298.15 K (kcal/mol): -1609.816608672
Atomization enthalpy at 298.15 K (kcal/mol): -1618.7065286751
Atomization free energy at 298.15 K (kcal/mol): -1492.382691885