Molecule SMILES: O=CC12CC1NC(=O)O2
Rotational constants A, B, C (GHz): 4.11716, 1.2387, 1.07933
Dipole moment mu (Debye): 3.0602
Isotropic polarizability alpha (Bohr^3): 62.84
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): -0.0487
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1063.5672
Zero-point vibrational energy (Hartree): 0.100555
Internal energy at 0 K (Hartree): -473.861294
Internal energy at 298.15 K (Hartree): -473.853791
Enthalpy at 298.15 K (Hartree): -473.852847
Free energy at 298.15 K (Hartree): -473.893492
Heat capacity at 298.15 K (cal/mol K): 27.843
Atomization energy at 0 K (kcal/mol): -1473.6866887391
Atomization energy at 298.15 K (kcal/mol): -1481.421364673
Atomization enthalpy at 298.15 K (kcal/mol): -1489.125292666
Atomization free energy at 298.15 K (kcal/mol): -1377.243575511