Molecule SMILES: CCC1CC(O)C(=O)N1
Rotational constants A, B, C (GHz): 3.2642, 1.02898, 0.8327
Dipole moment mu (Debye): 4.0576
Isotropic polarizability alpha (Bohr^3): 76.22
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1407.1446
Zero-point vibrational energy (Hartree): 0.171527
Internal energy at 0 K (Hartree): -440.339664
Internal energy at 298.15 K (Hartree): -440.330457
Enthalpy at 298.15 K (Hartree): -440.329513
Free energy at 298.15 K (Hartree): -440.373875
Heat capacity at 298.15 K (cal/mol K): 34.459
Atomization energy at 0 K (kcal/mol): -1909.5161620901
Atomization energy at 298.15 K (kcal/mol): -1921.5135066611
Atomization enthalpy at 298.15 K (kcal/mol): -1932.7754106841
Atomization free energy at 298.15 K (kcal/mol): -1774.479362835