Molecule SMILES: OC1CCCC(=O)NC1
Rotational constants A, B, C (GHz): 2.94032, 1.19398, 0.91642
Dipole moment mu (Debye): 3.0653
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1271.4205
Zero-point vibrational energy (Hartree): 0.172924
Internal energy at 0 K (Hartree): -440.330942
Internal energy at 298.15 K (Hartree): -440.322217
Enthalpy at 298.15 K (Hartree): -440.321273
Free energy at 298.15 K (Hartree): -440.364357
Heat capacity at 298.15 K (cal/mol K): 33.577
Atomization energy at 0 K (kcal/mol): -1904.0430285921
Atomization energy at 298.15 K (kcal/mol): -1916.3428325011
Atomization enthalpy at 298.15 K (kcal/mol): -1927.604736524
Atomization free energy at 298.15 K (kcal/mol): -1768.506732173