Molecule SMILES: Cc1c(n(cn1)C=O)C
Rotational constants A, B, C (GHz): 3.25866, 1.27778, 0.92845
Dipole moment mu (Debye): 3.4551
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0478
HOMO-LUMO gap (Hartree): 0.1828
Electronic spatial extent r2 (Bohr^2): 1226.2442
Zero-point vibrational energy (Hartree): 0.135917
Internal energy at 0 K (Hartree): -418.078438
Internal energy at 298.15 K (Hartree): -418.069656
Enthalpy at 298.15 K (Hartree): -418.068712
Free energy at 298.15 K (Hartree): -418.111996
Heat capacity at 298.15 K (cal/mol K): 31.441
Atomization energy at 0 K (kcal/mol): -1734.008797389
Atomization energy at 298.15 K (kcal/mol): -1743.6071750531
Atomization enthalpy at 298.15 K (kcal/mol): -1753.0900910611
Atomization free energy at 298.15 K (kcal/mol): -1618.566594168