Molecule SMILES: NC(=O)C1C2CCC1O2
Rotational constants A, B, C (GHz): 3.20332, 1.38014, 1.1984
Dipole moment mu (Debye): 3.0881
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1069.8597
Zero-point vibrational energy (Hartree): 0.149531
Internal energy at 0 K (Hartree): -439.096702
Internal energy at 298.15 K (Hartree): -439.088747
Enthalpy at 298.15 K (Hartree): -439.087802
Free energy at 298.15 K (Hartree): -439.129865
Heat capacity at 298.15 K (cal/mol K): 30.471
Atomization energy at 0 K (kcal/mol): -1757.397940346
Atomization energy at 298.15 K (kcal/mol): -1768.4038206971
Atomization enthalpy at 298.15 K (kcal/mol): -1778.479105201
Atomization free energy at 298.15 K (kcal/mol): -1635.074473431