Molecule SMILES: C1CC2OC=NCC2=C1
Rotational constants A, B, C (GHz): 3.33883, 1.55777, 1.13643
Dipole moment mu (Debye): 2.3314
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1063.7345
Zero-point vibrational energy (Hartree): 0.151032
Internal energy at 0 K (Hartree): -401.977483
Internal energy at 298.15 K (Hartree): -401.970314
Enthalpy at 298.15 K (Hartree): -401.969369
Free energy at 298.15 K (Hartree): -402.00938
Heat capacity at 298.15 K (cal/mol K): 27.944
Atomization energy at 0 K (kcal/mol): -1819.2627976381
Atomization energy at 298.15 K (kcal/mol): -1830.762527572
Atomization enthalpy at 298.15 K (kcal/mol): -1840.837812076
Atomization free energy at 298.15 K (kcal/mol): -1696.400928001