Molecule SMILES: OC1CC2OC=NC12
Rotational constants A, B, C (GHz): 3.83957, 2.15035, 1.70626
Dipole moment mu (Debye): 1.9502
Isotropic polarizability alpha (Bohr^3): 59.84
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 764.7843
Zero-point vibrational energy (Hartree): 0.120886
Internal energy at 0 K (Hartree): -399.79688
Internal energy at 298.15 K (Hartree): -399.790544
Enthalpy at 298.15 K (Hartree): -399.7896
Free energy at 298.15 K (Hartree): -399.827436
Heat capacity at 298.15 K (cal/mol K): 24.614
Atomization energy at 0 K (kcal/mol): -1473.44760781
Atomization energy at 298.15 K (kcal/mol): -1482.8031394911
Atomization enthalpy at 298.15 K (kcal/mol): -1491.100690998
Atomization free energy at 298.15 K (kcal/mol): -1371.986305109