Molecule SMILES: CNC1=CC(=O)C2OC12
Rotational constants A, B, C (GHz): 3.09749, 1.28225, 0.96409
Dipole moment mu (Debye): 6.2927
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.1837
Electronic spatial extent r2 (Bohr^2): 1192.8411
Zero-point vibrational energy (Hartree): 0.124388
Internal energy at 0 K (Hartree): -437.888733
Internal energy at 298.15 K (Hartree): -437.880536
Enthalpy at 298.15 K (Hartree): -437.879591
Free energy at 298.15 K (Hartree): -437.921687
Heat capacity at 298.15 K (cal/mol K): 30.224
Atomization energy at 0 K (kcal/mol): -1627.238141039
Atomization energy at 298.15 K (kcal/mol): -1636.315058724
Atomization enthalpy at 298.15 K (kcal/mol): -1645.204351218
Atomization free energy at 298.15 K (kcal/mol): -1518.154486515