Molecule SMILES: C1C2C3OC=NC1C23
Rotational constants A, B, C (GHz): 3.65864, 2.81705, 2.11644
Dipole moment mu (Debye): 2.0982
Isotropic polarizability alpha (Bohr^3): 62.91
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 674.7216
Zero-point vibrational energy (Hartree): 0.122476
Internal energy at 0 K (Hartree): -362.638221
Internal energy at 298.15 K (Hartree): -362.632768
Enthalpy at 298.15 K (Hartree): -362.631823
Free energy at 298.15 K (Hartree): -362.667496
Heat capacity at 298.15 K (cal/mol K): 22.461
Atomization energy at 0 K (kcal/mol): -1510.563510142
Atomization energy at 298.15 K (kcal/mol): -1520.473759779
Atomization enthalpy at 298.15 K (kcal/mol): -1528.770683777
Atomization free energy at 298.15 K (kcal/mol): -1408.554392084