Molecule SMILES: C1C=CC23OC12C1NC31
Rotational constants A, B, C (GHz): 3.25729, 1.78204, 1.77599
Dipole moment mu (Debye): 1.4804
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 850.4378
Zero-point vibrational energy (Hartree): 0.125991
Internal energy at 0 K (Hartree): -400.658902
Internal energy at 298.15 K (Hartree): -400.652641
Enthalpy at 298.15 K (Hartree): -400.651697
Free energy at 298.15 K (Hartree): -400.68915
Heat capacity at 298.15 K (cal/mol K): 26.319
Atomization energy at 0 K (kcal/mol): -1619.6929728231
Atomization energy at 298.15 K (kcal/mol): -1629.9853754411
Atomization enthalpy at 298.15 K (kcal/mol): -1638.875295444
Atomization free energy at 298.15 K (kcal/mol): -1509.167302617