Molecule SMILES: CC(=O)N1CC1CCO
Rotational constants A, B, C (GHz): 2.37902, 1.28942, 0.90648
Dipole moment mu (Debye): 5.0291
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1319.6466
Zero-point vibrational energy (Hartree): 0.169395
Internal energy at 0 K (Hartree): -440.289516
Internal energy at 298.15 K (Hartree): -440.279716
Enthalpy at 298.15 K (Hartree): -440.278772
Free energy at 298.15 K (Hartree): -440.324986
Heat capacity at 298.15 K (cal/mol K): 35.09
Atomization energy at 0 K (kcal/mol): -1878.047840758
Atomization energy at 298.15 K (kcal/mol): -1889.673072492
Atomization enthalpy at 298.15 K (kcal/mol): -1900.934976515
Atomization free energy at 298.15 K (kcal/mol): -1743.801075334