Molecule SMILES: OC1CC2OC=NCC12
Rotational constants A, B, C (GHz): 2.45942, 1.8488, 1.46004
Dipole moment mu (Debye): 2.304
Isotropic polarizability alpha (Bohr^3): 70.64
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 953.0862
Zero-point vibrational energy (Hartree): 0.14986
Internal energy at 0 K (Hartree): -439.079899
Internal energy at 298.15 K (Hartree): -439.072416
Enthalpy at 298.15 K (Hartree): -439.071472
Free energy at 298.15 K (Hartree): -439.112189
Heat capacity at 298.15 K (cal/mol K): 29.281
Atomization energy at 0 K (kcal/mol): -1746.8539066191
Atomization energy at 298.15 K (kcal/mol): -1758.155971218
Atomization enthalpy at 298.15 K (kcal/mol): -1768.2318832311
Atomization free energy at 298.15 K (kcal/mol): -1623.982624347