Molecule SMILES: C1CCC(=O)NC=CC1
Rotational constants A, B, C (GHz): 2.37526, 1.51639, 1.08156
Dipole moment mu (Debye): 3.0412
Isotropic polarizability alpha (Bohr^3): 82.46
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1162.8941
Zero-point vibrational energy (Hartree): 0.173734
Internal energy at 0 K (Hartree): -403.192062
Internal energy at 298.15 K (Hartree): -403.183791
Enthalpy at 298.15 K (Hartree): -403.182847
Free energy at 298.15 K (Hartree): -403.225208
Heat capacity at 298.15 K (cal/mol K): 32.163
Atomization energy at 0 K (kcal/mol): -1953.5704314351
Atomization energy at 298.15 K (kcal/mol): -1966.1557519391
Atomization enthalpy at 298.15 K (kcal/mol): -1977.417655962
Atomization free energy at 298.15 K (kcal/mol): -1818.121358767