Molecule SMILES: NC(=O)C1CCC(=O)C1
Rotational constants A, B, C (GHz): 3.74417, 0.95818, 0.88798
Dipole moment mu (Debye): 4.9081
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1326.3719
Zero-point vibrational energy (Hartree): 0.147682
Internal energy at 0 K (Hartree): -439.159501
Internal energy at 298.15 K (Hartree): -439.150495
Enthalpy at 298.15 K (Hartree): -439.14955
Free energy at 298.15 K (Hartree): -439.194408
Heat capacity at 298.15 K (cal/mol K): 32.734
Atomization energy at 0 K (kcal/mol): -1796.804878037
Atomization energy at 298.15 K (kcal/mol): -1807.151246429
Atomization enthalpy at 298.15 K (kcal/mol): -1817.226530933
Atomization free energy at 298.15 K (kcal/mol): -1675.5757868181