Molecule SMILES: CC(C=O)C1=CNC=C1
Rotational constants A, B, C (GHz): 3.08376, 1.13029, 0.90254
Dipole moment mu (Debye): 4.5046
Isotropic polarizability alpha (Bohr^3): 79.62
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 1287.5885
Zero-point vibrational energy (Hartree): 0.147782
Internal energy at 0 K (Hartree): -401.996691
Internal energy at 298.15 K (Hartree): -401.98788
Enthalpy at 298.15 K (Hartree): -401.986935
Free energy at 298.15 K (Hartree): -402.031308
Heat capacity at 298.15 K (cal/mol K): 32.249
Atomization energy at 0 K (kcal/mol): -1831.3159905101
Atomization energy at 298.15 K (kcal/mol): -1841.785350666
Atomization enthalpy at 298.15 K (kcal/mol): -1851.86063517
Atomization free energy at 298.15 K (kcal/mol): -1710.1609453531