Molecule SMILES: OC1CCC2OC=NC12
Rotational constants A, B, C (GHz): 2.69312, 1.76346, 1.27341
Dipole moment mu (Debye): 2.912
Isotropic polarizability alpha (Bohr^3): 70.63
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 997.6352
Zero-point vibrational energy (Hartree): 0.150425
Internal energy at 0 K (Hartree): -439.109285
Internal energy at 298.15 K (Hartree): -439.101885
Enthalpy at 298.15 K (Hartree): -439.100941
Free energy at 298.15 K (Hartree): -439.141258
Heat capacity at 298.15 K (cal/mol K): 28.924
Atomization energy at 0 K (kcal/mol): -1765.2938860931
Atomization energy at 298.15 K (kcal/mol): -1776.6480339391
Atomization enthalpy at 298.15 K (kcal/mol): -1786.723945952
Atomization free energy at 298.15 K (kcal/mol): -1642.2236834681