Molecule SMILES: NC(=O)CC1CCCO1
Rotational constants A, B, C (GHz): 3.74639, 0.97506, 0.83383
Dipole moment mu (Debye): 4.5156
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1392.6683
Zero-point vibrational energy (Hartree): 0.172367
Internal energy at 0 K (Hartree): -440.333731
Internal energy at 298.15 K (Hartree): -440.324673
Enthalpy at 298.15 K (Hartree): -440.323729
Free energy at 298.15 K (Hartree): -440.369114
Heat capacity at 298.15 K (cal/mol K): 33.286
Atomization energy at 0 K (kcal/mol): -1905.793151193
Atomization energy at 298.15 K (kcal/mol): -1917.883994605
Atomization enthalpy at 298.15 K (kcal/mol): -1929.145898628
Atomization free energy at 298.15 K (kcal/mol): -1771.4917924861