Molecule SMILES: CC1(CC1)CCC(=O)N
Rotational constants A, B, C (GHz): 3.52966, 0.77072, 0.69454
Dipole moment mu (Debye): 3.4394
Isotropic polarizability alpha (Bohr^3): 83.1
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1683.8004
Zero-point vibrational energy (Hartree): 0.19257
Internal energy at 0 K (Hartree): -404.381376
Internal energy at 298.15 K (Hartree): -404.370774
Enthalpy at 298.15 K (Hartree): -404.36983
Free energy at 298.15 K (Hartree): -404.418299
Heat capacity at 298.15 K (cal/mol K): 38.491
Atomization energy at 0 K (kcal/mol): -2072.024050347
Atomization energy at 298.15 K (kcal/mol): -2084.92375286
Atomization enthalpy at 298.15 K (kcal/mol): -2097.371648893
Atomization free energy at 298.15 K (kcal/mol): -1925.5741174001