Molecule SMILES: NC(=O)C1=CCC2OC12
Rotational constants A, B, C (GHz): 3.49254, 1.27433, 0.98903
Dipole moment mu (Debye): 2.4939
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1152.3141
Zero-point vibrational energy (Hartree): 0.12501
Internal energy at 0 K (Hartree): -437.907461
Internal energy at 298.15 K (Hartree): -437.899686
Enthalpy at 298.15 K (Hartree): -437.898742
Free energy at 298.15 K (Hartree): -437.940081
Heat capacity at 298.15 K (cal/mol K): 29.702
Atomization energy at 0 K (kcal/mol): -1638.9901295911
Atomization energy at 298.15 K (kcal/mol): -1648.331856074
Atomization enthalpy at 298.15 K (kcal/mol): -1657.221776077
Atomization free energy at 298.15 K (kcal/mol): -1529.6968870611