Molecule SMILES: CCC1=C(NC(=O)C1)C
Rotational constants A, B, C (GHz): 2.41913, 1.22571, 0.86588
Dipole moment mu (Debye): 3.7671
Isotropic polarizability alpha (Bohr^3): 83.81
HOMO energy (Hartree): -0.2024
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1371.3418
Zero-point vibrational energy (Hartree): 0.170087
Internal energy at 0 K (Hartree): -403.215888
Internal energy at 298.15 K (Hartree): -403.206226
Enthalpy at 298.15 K (Hartree): -403.205282
Free energy at 298.15 K (Hartree): -403.250714
Heat capacity at 298.15 K (cal/mol K): 35.393
Atomization energy at 0 K (kcal/mol): -1968.521460869
Atomization energy at 298.15 K (kcal/mol): -1980.2339163541
Atomization enthalpy at 298.15 K (kcal/mol): -1991.495820377
Atomization free energy at 298.15 K (kcal/mol): -1834.1266033211