Molecule SMILES: C1CN2C3C4OC4C2C13
Rotational constants A, B, C (GHz): 4.30623, 1.58059, 1.51706
Dipole moment mu (Debye): 3.2123
Isotropic polarizability alpha (Bohr^3): 73.49
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 913.8647
Zero-point vibrational energy (Hartree): 0.151143
Internal energy at 0 K (Hartree): -401.880125
Internal energy at 298.15 K (Hartree): -401.874193
Enthalpy at 298.15 K (Hartree): -401.873249
Free energy at 298.15 K (Hartree): -401.910052
Heat capacity at 298.15 K (cal/mol K): 25.857
Atomization energy at 0 K (kcal/mol): -1758.169776416
Atomization energy at 298.15 K (kcal/mol): -1770.445734983
Atomization enthalpy at 298.15 K (kcal/mol): -1780.521646996
Atomization free energy at 298.15 K (kcal/mol): -1634.071714049