Molecule SMILES: CNC1=CC(=O)OC1
Rotational constants A, B, C (GHz): 4.99034, 1.36076, 1.08421
Dipole moment mu (Debye): 7.2913
Isotropic polarizability alpha (Bohr^3): 66.68
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1043.9728
Zero-point vibrational energy (Hartree): 0.119454
Internal energy at 0 K (Hartree): -399.851238
Internal energy at 298.15 K (Hartree): -399.843443
Enthalpy at 298.15 K (Hartree): -399.842499
Free energy at 298.15 K (Hartree): -399.883604
Heat capacity at 298.15 K (cal/mol K): 27.634
Atomization energy at 0 K (kcal/mol): -1507.5577420321
Atomization energy at 298.15 K (kcal/mol): -1515.997738082
Atomization enthalpy at 298.15 K (kcal/mol): -1524.295289589
Atomization free energy at 298.15 K (kcal/mol): -1407.232230621