Molecule SMILES: CC1CCCC(=O)N1
Rotational constants A, B, C (GHz): 3.06175, 1.81441, 1.21576
Dipole moment mu (Debye): 3.9383
Isotropic polarizability alpha (Bohr^3): 72.4
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1014.2542
Zero-point vibrational energy (Hartree): 0.167699
Internal energy at 0 K (Hartree): -365.124863
Internal energy at 298.15 K (Hartree): -365.117052
Enthalpy at 298.15 K (Hartree): -365.116108
Free energy at 298.15 K (Hartree): -365.157009
Heat capacity at 298.15 K (cal/mol K): 29.904
Atomization energy at 0 K (kcal/mol): -1815.2505050921
Atomization energy at 298.15 K (kcal/mol): -1827.2352994831
Atomization enthalpy at 298.15 K (kcal/mol): -1837.90483501
Atomization free energy at 298.15 K (kcal/mol): -1688.3010418291