Molecule SMILES: c1coc(n1)CO
Rotational constants A, B, C (GHz): 7.6326, 2.07474, 1.648
Dipole moment mu (Debye): 2.6712
Isotropic polarizability alpha (Bohr^3): 51.28
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 698.6762
Zero-point vibrational energy (Hartree): 0.09107
Internal energy at 0 K (Hartree): -360.53729
Internal energy at 298.15 K (Hartree): -360.530993
Enthalpy at 298.15 K (Hartree): -360.530048
Free energy at 298.15 K (Hartree): -360.568252
Heat capacity at 298.15 K (cal/mol K): 21.646
Atomization energy at 0 K (kcal/mol): -1214.743217362
Atomization energy at 298.15 K (kcal/mol): -1221.4569361531
Atomization enthalpy at 298.15 K (kcal/mol): -1227.975499645
Atomization free energy at 298.15 K (kcal/mol): -1136.034763492