Molecule SMILES: NC(=O)CC12CCC1O2
Rotational constants A, B, C (GHz): 3.86359, 1.03961, 0.95901
Dipole moment mu (Debye): 3.2053
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1258.9889
Zero-point vibrational energy (Hartree): 0.147148
Internal energy at 0 K (Hartree): -439.087235
Internal energy at 298.15 K (Hartree): -439.078551
Enthalpy at 298.15 K (Hartree): -439.077607
Free energy at 298.15 K (Hartree): -439.121574
Heat capacity at 298.15 K (cal/mol K): 32.458
Atomization energy at 0 K (kcal/mol): -1751.4573126431
Atomization energy at 298.15 K (kcal/mol): -1762.005738933
Atomization enthalpy at 298.15 K (kcal/mol): -1772.081650946
Atomization free energy at 298.15 K (kcal/mol): -1629.871796312