Molecule SMILES: Cc1coc(n1)COC
Rotational constants A, B, C (GHz): 5.50915, 0.80817, 0.74414
Dipole moment mu (Debye): 1.0052
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1568.9666
Zero-point vibrational energy (Hartree): 0.146749
Internal energy at 0 K (Hartree): -439.111341
Internal energy at 298.15 K (Hartree): -439.102098
Enthalpy at 298.15 K (Hartree): -439.101154
Free energy at 298.15 K (Hartree): -439.146475
Heat capacity at 298.15 K (cal/mol K): 32.091
Atomization energy at 0 K (kcal/mol): -1766.584044597
Atomization energy at 298.15 K (kcal/mol): -1776.781693356
Atomization enthalpy at 298.15 K (kcal/mol): -1786.857605369
Atomization free energy at 298.15 K (kcal/mol): -1645.4973979211