Molecule SMILES: CN=C1OCC1(C)CO
Rotational constants A, B, C (GHz): 2.12447, 1.43066, 1.08893
Dipole moment mu (Debye): 2.1896
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1221.0782
Zero-point vibrational energy (Hartree): 0.169689
Internal energy at 0 K (Hartree): -440.281375
Internal energy at 298.15 K (Hartree): -440.271488
Enthalpy at 298.15 K (Hartree): -440.270544
Free energy at 298.15 K (Hartree): -440.316289
Heat capacity at 298.15 K (cal/mol K): 35.461
Atomization energy at 0 K (kcal/mol): -1872.9392899891
Atomization energy at 298.15 K (kcal/mol): -1884.50992844
Atomization enthalpy at 298.15 K (kcal/mol): -1895.771832463
Atomization free energy at 298.15 K (kcal/mol): -1738.343629561