Molecule SMILES: C1C2OC2C11COC=N1
Rotational constants A, B, C (GHz): 4.11386, 1.34803, 1.2349
Dipole moment mu (Debye): 0.5473
Isotropic polarizability alpha (Bohr^3): 68.41
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1006.3866
Zero-point vibrational energy (Hartree): 0.125466
Internal energy at 0 K (Hartree): -437.853673
Internal energy at 298.15 K (Hartree): -437.846708
Enthalpy at 298.15 K (Hartree): -437.845764
Free energy at 298.15 K (Hartree): -437.885457
Heat capacity at 298.15 K (cal/mol K): 26.791
Atomization energy at 0 K (kcal/mol): -1605.2376754991
Atomization energy at 298.15 K (kcal/mol): -1615.0876842721
Atomization enthalpy at 298.15 K (kcal/mol): -1623.977604275
Atomization free energy at 298.15 K (kcal/mol): -1495.4198354451