Molecule SMILES: CC1C(N)C(=O)NC1=O
Rotational constants A, B, C (GHz): 2.38329, 1.61839, 1.06999
Dipole moment mu (Debye): 2.1012
Isotropic polarizability alpha (Bohr^3): 69.22
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1105.19
Zero-point vibrational energy (Hartree): 0.137343
Internal energy at 0 K (Hartree): -455.223962
Internal energy at 298.15 K (Hartree): -455.215369
Enthalpy at 298.15 K (Hartree): -455.214425
Free energy at 298.15 K (Hartree): -455.257402
Heat capacity at 298.15 K (cal/mol K): 31.87
Atomization energy at 0 K (kcal/mol): -1688.650564342
Atomization energy at 298.15 K (kcal/mol): -1698.366913698
Atomization enthalpy at 298.15 K (kcal/mol): -1707.849829706
Atomization free energy at 298.15 K (kcal/mol): -1572.878291387