Molecule SMILES: NC1=CC(=O)C2OCC12
Rotational constants A, B, C (GHz): 2.41259, 1.81456, 1.14066
Dipole moment mu (Debye): 7.1684
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.1923
Electronic spatial extent r2 (Bohr^2): 1035.8972
Zero-point vibrational energy (Hartree): 0.125865
Internal energy at 0 K (Hartree): -437.901407
Internal energy at 298.15 K (Hartree): -437.893772
Enthalpy at 298.15 K (Hartree): -437.892828
Free energy at 298.15 K (Hartree): -437.933543
Heat capacity at 298.15 K (cal/mol K): 29.182
Atomization energy at 0 K (kcal/mol): -1635.1911901051
Atomization energy at 298.15 K (kcal/mol): -1644.620767848
Atomization enthalpy at 298.15 K (kcal/mol): -1653.510687851
Atomization free energy at 298.15 K (kcal/mol): -1525.594233219