Molecule SMILES: Cc1c(=O)ncon1
Rotational constants A, B, C (GHz): 3.38219, 2.43111, 1.4268
Dipole moment mu (Debye): 2.135
Isotropic polarizability alpha (Bohr^3): 58.36
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0757
HOMO-LUMO gap (Hartree): 0.1878
Electronic spatial extent r2 (Bohr^2): 795.5809
Zero-point vibrational energy (Hartree): 0.083661
Internal energy at 0 K (Hartree): -414.66112
Internal energy at 298.15 K (Hartree): -414.654442
Enthalpy at 298.15 K (Hartree): -414.653498
Free energy at 298.15 K (Hartree): -414.692265
Heat capacity at 298.15 K (cal/mol K): 23.963
Atomization energy at 0 K (kcal/mol): -1239.99543454
Atomization energy at 298.15 K (kcal/mol): -1246.470072402
Atomization enthalpy at 298.15 K (kcal/mol): -1252.988635894
Atomization free energy at 298.15 K (kcal/mol): -1158.652070379