Molecule SMILES: Cc1cnnn1C=O
Rotational constants A, B, C (GHz): 3.37672, 2.09513, 1.30344
Dipole moment mu (Debye): 5.8574
Isotropic polarizability alpha (Bohr^3): 62.53
HOMO energy (Hartree): -0.2731
LUMO energy (Hartree): -0.0699
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 868.2601
Zero-point vibrational energy (Hartree): 0.095689
Internal energy at 0 K (Hartree): -394.79426
Internal energy at 298.15 K (Hartree): -394.787226
Enthalpy at 298.15 K (Hartree): -394.786282
Free energy at 298.15 K (Hartree): -394.82573
Heat capacity at 298.15 K (cal/mol K): 24.718
Atomization energy at 0 K (kcal/mol): -1311.271044305
Atomization energy at 298.15 K (kcal/mol): -1318.410841707
Atomization enthalpy at 298.15 K (kcal/mol): -1325.5224012041
Atomization free energy at 298.15 K (kcal/mol): -1223.3940564361