Molecule SMILES: CNc1c(cc[nH]1)C=O
Rotational constants A, B, C (GHz): 2.61167, 1.30621, 0.87933
Dipole moment mu (Debye): 6.6992
Isotropic polarizability alpha (Bohr^3): 81.95
HOMO energy (Hartree): -0.189
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.1783
Electronic spatial extent r2 (Bohr^2): 1277.1534
Zero-point vibrational energy (Hartree): 0.136662
Internal energy at 0 K (Hartree): -418.051794
Internal energy at 298.15 K (Hartree): -418.042952
Enthalpy at 298.15 K (Hartree): -418.042008
Free energy at 298.15 K (Hartree): -418.085586
Heat capacity at 298.15 K (cal/mol K): 32.192
Atomization energy at 0 K (kcal/mol): -1717.289447593
Atomization energy at 298.15 K (kcal/mol): -1726.8501747171
Atomization enthalpy at 298.15 K (kcal/mol): -1736.333090725
Atomization free energy at 298.15 K (kcal/mol): -1601.994081478