Molecule SMILES: CC1OC(=N)CC1CO
Rotational constants A, B, C (GHz): 2.0145, 1.48541, 0.98706
Dipole moment mu (Debye): 3.619
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1247.0155
Zero-point vibrational energy (Hartree): 0.171268
Internal energy at 0 K (Hartree): -440.308408
Internal energy at 298.15 K (Hartree): -440.299251
Enthalpy at 298.15 K (Hartree): -440.298307
Free energy at 298.15 K (Hartree): -440.342404
Heat capacity at 298.15 K (cal/mol K): 34.282
Atomization energy at 0 K (kcal/mol): -1889.902740786
Atomization energy at 298.15 K (kcal/mol): -1901.931460807
Atomization enthalpy at 298.15 K (kcal/mol): -1913.19336483
Atomization free energy at 298.15 K (kcal/mol): -1754.731027096