Molecule SMILES: CC1OC(=N)C11CC1O
Rotational constants A, B, C (GHz): 2.14255, 1.56402, 1.12207
Dipole moment mu (Debye): 2.9966
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 1139.843
Zero-point vibrational energy (Hartree): 0.146352
Internal energy at 0 K (Hartree): -439.069169
Internal energy at 298.15 K (Hartree): -439.060275
Enthalpy at 298.15 K (Hartree): -439.059331
Free energy at 298.15 K (Hartree): -439.102679
Heat capacity at 298.15 K (cal/mol K): 33.27
Atomization energy at 0 K (kcal/mol): -1740.120735049
Atomization energy at 298.15 K (kcal/mol): -1750.5373844491
Atomization enthalpy at 298.15 K (kcal/mol): -1760.613296462
Atomization free energy at 298.15 K (kcal/mol): -1618.015013757