Molecule SMILES: CC1=C(C(=O)CNC1)C
Rotational constants A, B, C (GHz): 2.04904, 1.75758, 0.98813
Dipole moment mu (Debye): 3.4083
Isotropic polarizability alpha (Bohr^3): 83.84
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.1682
Electronic spatial extent r2 (Bohr^2): 1215.2396
Zero-point vibrational energy (Hartree): 0.170942
Internal energy at 0 K (Hartree): -403.185154
Internal energy at 298.15 K (Hartree): -403.175666
Enthalpy at 298.15 K (Hartree): -403.174722
Free energy at 298.15 K (Hartree): -403.220273
Heat capacity at 298.15 K (cal/mol K): 34.419
Atomization energy at 0 K (kcal/mol): -1949.2355992631
Atomization energy at 298.15 K (kcal/mol): -1961.057241314
Atomization enthalpy at 298.15 K (kcal/mol): -1972.319145337
Atomization free energy at 298.15 K (kcal/mol): -1815.0246018521