Molecule SMILES: CC1COC(=N)C1O
Rotational constants A, B, C (GHz): 2.68193, 2.30176, 1.52809
Dipole moment mu (Debye): 2.5289
Isotropic polarizability alpha (Bohr^3): 64.72
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 866.6357
Zero-point vibrational energy (Hartree): 0.143087
Internal energy at 0 K (Hartree): -401.022703
Internal energy at 298.15 K (Hartree): -401.015004
Enthalpy at 298.15 K (Hartree): -401.01406
Free energy at 298.15 K (Hartree): -401.054497
Heat capacity at 298.15 K (cal/mol K): 29.069
Atomization energy at 0 K (kcal/mol): -1614.810952803
Atomization energy at 298.15 K (kcal/mol): -1625.088295205
Atomization enthalpy at 298.15 K (kcal/mol): -1634.571838722
Atomization free energy at 298.15 K (kcal/mol): -1500.755544472