Molecule SMILES: CC1=C(CNC(=O)C1)C
Rotational constants A, B, C (GHz): 2.68848, 1.30823, 0.89936
Dipole moment mu (Debye): 3.9742
Isotropic polarizability alpha (Bohr^3): 83.47
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1302.4601
Zero-point vibrational energy (Hartree): 0.170939
Internal energy at 0 K (Hartree): -403.211245
Internal energy at 298.15 K (Hartree): -403.201663
Enthalpy at 298.15 K (Hartree): -403.200719
Free energy at 298.15 K (Hartree): -403.246538
Heat capacity at 298.15 K (cal/mol K): 34.633
Atomization energy at 0 K (kcal/mol): -1965.6079365821
Atomization energy at 298.15 K (kcal/mol): -1977.3705927871
Atomization enthalpy at 298.15 K (kcal/mol): -1988.63249681
Atomization free energy at 298.15 K (kcal/mol): -1831.5061257371