Molecule SMILES: COc1ncco1
Rotational constants A, B, C (GHz): 7.9364, 2.20291, 1.74328
Dipole moment mu (Debye): 0.2234
Isotropic polarizability alpha (Bohr^3): 51.5
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 681.0569
Zero-point vibrational energy (Hartree): 0.091378
Internal energy at 0 K (Hartree): -360.53692
Internal energy at 298.15 K (Hartree): -360.530866
Enthalpy at 298.15 K (Hartree): -360.529922
Free energy at 298.15 K (Hartree): -360.566989
Heat capacity at 298.15 K (cal/mol K): 21.224
Atomization energy at 0 K (kcal/mol): -1214.511039032
Atomization energy at 298.15 K (kcal/mol): -1221.37724251
Atomization enthalpy at 298.15 K (kcal/mol): -1227.896433511
Atomization free energy at 298.15 K (kcal/mol): -1135.242219625