Molecule SMILES: C1CC1CCCC(=O)N
Rotational constants A, B, C (GHz): 5.2862, 0.54383, 0.52585
Dipole moment mu (Debye): 3.3297
Isotropic polarizability alpha (Bohr^3): 83.67
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 2126.8231
Zero-point vibrational energy (Hartree): 0.193213
Internal energy at 0 K (Hartree): -404.378106
Internal energy at 298.15 K (Hartree): -404.367528
Enthalpy at 298.15 K (Hartree): -404.366584
Free energy at 298.15 K (Hartree): -404.415668
Heat capacity at 298.15 K (cal/mol K): 37.574
Atomization energy at 0 K (kcal/mol): -2069.972095917
Atomization energy at 298.15 K (kcal/mol): -2082.886858646
Atomization enthalpy at 298.15 K (kcal/mol): -2095.334754679
Atomization free energy at 298.15 K (kcal/mol): -1923.923141221