Molecule SMILES: COC1COC(=N)C1O
Rotational constants A, B, C (GHz): 2.43239, 1.52372, 1.13123
Dipole moment mu (Debye): 2.324
Isotropic polarizability alpha (Bohr^3): 69.46
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1117.4386
Zero-point vibrational energy (Hartree): 0.147575
Internal energy at 0 K (Hartree): -476.224107
Internal energy at 298.15 K (Hartree): -476.21535
Enthalpy at 298.15 K (Hartree): -476.214405
Free energy at 298.15 K (Hartree): -476.25761
Heat capacity at 298.15 K (cal/mol K): 32.315
Atomization energy at 0 K (kcal/mol): -1700.6698717281
Atomization energy at 298.15 K (kcal/mol): -1711.171862352
Atomization enthalpy at 298.15 K (kcal/mol): -1721.247146856
Atomization free energy at 298.15 K (kcal/mol): -1578.303734201