Molecule SMILES: OCC12CC1OC=NC2
Rotational constants A, B, C (GHz): 3.33269, 1.30249, 1.0772
Dipole moment mu (Debye): 2.9157
Isotropic polarizability alpha (Bohr^3): 71.94
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1125.8193
Zero-point vibrational energy (Hartree): 0.148642
Internal energy at 0 K (Hartree): -439.070992
Internal energy at 298.15 K (Hartree): -439.062792
Enthalpy at 298.15 K (Hartree): -439.061848
Free energy at 298.15 K (Hartree): -439.10398
Heat capacity at 298.15 K (cal/mol K): 30.888
Atomization energy at 0 K (kcal/mol): -1741.2646839561
Atomization energy at 298.15 K (kcal/mol): -1752.1168246021
Atomization enthalpy at 298.15 K (kcal/mol): -1762.192736615
Atomization free energy at 298.15 K (kcal/mol): -1618.8314029661