Molecule SMILES: Cc1nc(=O)cnn1C
Rotational constants A, B, C (GHz): 3.12201, 1.46524, 1.00984
Dipole moment mu (Debye): 6.4843
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0482
HOMO-LUMO gap (Hartree): 0.1847
Electronic spatial extent r2 (Bohr^2): 1131.2864
Zero-point vibrational energy (Hartree): 0.124707
Internal energy at 0 K (Hartree): -434.100301
Internal energy at 298.15 K (Hartree): -434.091979
Enthalpy at 298.15 K (Hartree): -434.091035
Free energy at 298.15 K (Hartree): -434.133622
Heat capacity at 298.15 K (cal/mol K): 30.055
Atomization energy at 0 K (kcal/mol): -1599.123855312
Atomization energy at 298.15 K (kcal/mol): -1608.121706863
Atomization enthalpy at 298.15 K (kcal/mol): -1617.011626866
Atomization free energy at 298.15 K (kcal/mol): -1489.910306425