Molecule SMILES: CCC(C)C1NCC1=O
Rotational constants A, B, C (GHz): 2.84094, 1.02565, 0.80724
Dipole moment mu (Debye): 2.4488
Isotropic polarizability alpha (Bohr^3): 83.59
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1480.6483
Zero-point vibrational energy (Hartree): 0.192738
Internal energy at 0 K (Hartree): -404.3513
Internal energy at 298.15 K (Hartree): -404.341244
Enthalpy at 298.15 K (Hartree): -404.3403
Free energy at 298.15 K (Hartree): -404.386641
Heat capacity at 298.15 K (cal/mol K): 36.874
Atomization energy at 0 K (kcal/mol): -2053.151089663
Atomization energy at 298.15 K (kcal/mol): -2066.3934120901
Atomization enthalpy at 298.15 K (kcal/mol): -2078.841308123
Atomization free energy at 298.15 K (kcal/mol): -1905.7084374781