Molecule SMILES: C1C=CC2OC1C1NC21
Rotational constants A, B, C (GHz): 3.14866, 1.86282, 1.58171
Dipole moment mu (Debye): 2.9419
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 895.6822
Zero-point vibrational energy (Hartree): 0.151485
Internal energy at 0 K (Hartree): -401.929308
Internal energy at 298.15 K (Hartree): -401.922993
Enthalpy at 298.15 K (Hartree): -401.922049
Free energy at 298.15 K (Hartree): -401.959585
Heat capacity at 298.15 K (cal/mol K): 27.047
Atomization energy at 0 K (kcal/mol): -1789.0325515631
Atomization energy at 298.15 K (kcal/mol): -1801.0681741831
Atomization enthalpy at 298.15 K (kcal/mol): -1811.144086196
Atomization free energy at 298.15 K (kcal/mol): -1665.154117346