Molecule SMILES: CC1=C(NC(=O)C1)C
Rotational constants A, B, C (GHz): 3.40775, 1.72115, 1.16833
Dipole moment mu (Debye): 3.7689
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2024
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1015.9488
Zero-point vibrational energy (Hartree): 0.141516
Internal energy at 0 K (Hartree): -363.928472
Internal energy at 298.15 K (Hartree): -363.92014
Enthalpy at 298.15 K (Hartree): -363.919196
Free energy at 298.15 K (Hartree): -363.960978
Heat capacity at 298.15 K (cal/mol K): 30.565
Atomization energy at 0 K (kcal/mol): -1692.356004987
Atomization energy at 298.15 K (kcal/mol): -1702.236761701
Atomization enthalpy at 298.15 K (kcal/mol): -1711.720305218
Atomization free energy at 298.15 K (kcal/mol): -1579.0034067361