Molecule SMILES: CC1=CC2OC1C1NC21
Rotational constants A, B, C (GHz): 3.46062, 1.56914, 1.42271
Dipole moment mu (Debye): 3.2852
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 975.8242
Zero-point vibrational energy (Hartree): 0.149664
Internal energy at 0 K (Hartree): -401.908808
Internal energy at 298.15 K (Hartree): -401.901877
Enthalpy at 298.15 K (Hartree): -401.900933
Free energy at 298.15 K (Hartree): -401.939842
Heat capacity at 298.15 K (cal/mol K): 28.558
Atomization energy at 0 K (kcal/mol): -1776.1686170631
Atomization energy at 298.15 K (kcal/mol): -1787.8176941391
Atomization enthalpy at 298.15 K (kcal/mol): -1797.893606152
Atomization free energy at 298.15 K (kcal/mol): -1652.765207159