Molecule SMILES: NC1=CC(=O)C2OC12
Rotational constants A, B, C (GHz): 3.80564, 2.00964, 1.4168
Dipole moment mu (Debye): 5.7875
Isotropic polarizability alpha (Bohr^3): 62.64
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.1859
Electronic spatial extent r2 (Bohr^2): 823.0068
Zero-point vibrational energy (Hartree): 0.096343
Internal energy at 0 K (Hartree): -398.604144
Internal energy at 298.15 K (Hartree): -398.597551
Enthalpy at 298.15 K (Hartree): -398.596607
Free energy at 298.15 K (Hartree): -398.634672
Heat capacity at 298.15 K (cal/mol K): 25.404
Atomization energy at 0 K (kcal/mol): -1352.8466531001
Atomization energy at 298.15 K (kcal/mol): -1360.26380948
Atomization enthalpy at 298.15 K (kcal/mol): -1367.375368977
Atomization free energy at 298.15 K (kcal/mol): -1264.738741919