Molecule SMILES: CC(=O)Cc1cnc[nH]1
Rotational constants A, B, C (GHz): 4.69421, 0.971, 0.83154
Dipole moment mu (Debye): 4.1671
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.1837
Electronic spatial extent r2 (Bohr^2): 1354.7492
Zero-point vibrational energy (Hartree): 0.136562
Internal energy at 0 K (Hartree): -418.072341
Internal energy at 298.15 K (Hartree): -418.063877
Enthalpy at 298.15 K (Hartree): -418.062933
Free energy at 298.15 K (Hartree): -418.106447
Heat capacity at 298.15 K (cal/mol K): 30.562
Atomization energy at 0 K (kcal/mol): -1730.1828750161
Atomization energy at 298.15 K (kcal/mol): -1739.9808005421
Atomization enthalpy at 298.15 K (kcal/mol): -1749.46371655
Atomization free energy at 298.15 K (kcal/mol): -1615.0845467271