Molecule SMILES: NC(=O)C12CC=CC1O2
Rotational constants A, B, C (GHz): 3.41667, 1.4154, 1.14373
Dipole moment mu (Debye): 2.0261
Isotropic polarizability alpha (Bohr^3): 69.6
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1053.4649
Zero-point vibrational energy (Hartree): 0.124817
Internal energy at 0 K (Hartree): -437.912153
Internal energy at 298.15 K (Hartree): -437.904448
Enthalpy at 298.15 K (Hartree): -437.903504
Free energy at 298.15 K (Hartree): -437.94432
Heat capacity at 298.15 K (cal/mol K): 29.941
Atomization energy at 0 K (kcal/mol): -1641.934401819
Atomization energy at 298.15 K (kcal/mol): -1651.3200539321
Atomization enthalpy at 298.15 K (kcal/mol): -1660.209973935
Atomization free energy at 298.15 K (kcal/mol): -1532.3568977121