Molecule SMILES: CC1CCOC(=N)C1O
Rotational constants A, B, C (GHz): 2.35875, 1.55364, 1.10299
Dipole moment mu (Debye): 2.2166
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1156.2231
Zero-point vibrational energy (Hartree): 0.172118
Internal energy at 0 K (Hartree): -440.30608
Internal energy at 298.15 K (Hartree): -440.297188
Enthalpy at 298.15 K (Hartree): -440.296244
Free energy at 298.15 K (Hartree): -440.339647
Heat capacity at 298.15 K (cal/mol K): 33.782
Atomization energy at 0 K (kcal/mol): -1888.4418998341
Atomization energy at 298.15 K (kcal/mol): -1900.63690974
Atomization enthalpy at 298.15 K (kcal/mol): -1911.898813763
Atomization free energy at 298.15 K (kcal/mol): -1753.0009847831