Molecule SMILES: NC(=O)C12CCC1O2
Rotational constants A, B, C (GHz): 4.12997, 1.77143, 1.39409
Dipole moment mu (Debye): 2.3369
Isotropic polarizability alpha (Bohr^3): 61.76
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 877.7635
Zero-point vibrational energy (Hartree): 0.118777
Internal energy at 0 K (Hartree): -399.798035
Internal energy at 298.15 K (Hartree): -399.790674
Enthalpy at 298.15 K (Hartree): -399.789729
Free energy at 298.15 K (Hartree): -399.82969
Heat capacity at 298.15 K (cal/mol K): 27.655
Atomization energy at 0 K (kcal/mol): -1474.1723807051
Atomization energy at 298.15 K (kcal/mol): -1482.884715661
Atomization enthalpy at 298.15 K (kcal/mol): -1491.181639659
Atomization free energy at 298.15 K (kcal/mol): -1373.400710395