Molecule SMILES: OC1CC11COC(=N)C1
Rotational constants A, B, C (GHz): 3.4471, 1.13319, 1.05024
Dipole moment mu (Debye): 4.2283
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1192.2342
Zero-point vibrational energy (Hartree): 0.148182
Internal energy at 0 K (Hartree): -439.085452
Internal energy at 298.15 K (Hartree): -439.077228
Enthalpy at 298.15 K (Hartree): -439.076284
Free energy at 298.15 K (Hartree): -439.11842
Heat capacity at 298.15 K (cal/mol K): 31.526
Atomization energy at 0 K (kcal/mol): -1750.338464096
Atomization energy at 298.15 K (kcal/mol): -1761.175544526
Atomization enthalpy at 298.15 K (kcal/mol): -1771.251456539
Atomization free energy at 298.15 K (kcal/mol): -1627.8926329261