Molecule SMILES: C1NC1C1=CC2OC2C1
Rotational constants A, B, C (GHz): 4.61454, 1.04173, 0.96607
Dipole moment mu (Debye): 2.9938
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1242.6785
Zero-point vibrational energy (Hartree): 0.149067
Internal energy at 0 K (Hartree): -401.906062
Internal energy at 298.15 K (Hartree): -401.898544
Enthalpy at 298.15 K (Hartree): -401.8976
Free energy at 298.15 K (Hartree): -401.938514
Heat capacity at 298.15 K (cal/mol K): 29.287
Atomization energy at 0 K (kcal/mol): -1774.4454773491
Atomization energy at 298.15 K (kcal/mol): -1785.7262066421
Atomization enthalpy at 298.15 K (kcal/mol): -1795.802118655
Atomization free energy at 298.15 K (kcal/mol): -1651.931875207