Molecule SMILES: CN=C1OCC1C(C)O
Rotational constants A, B, C (GHz): 2.75922, 1.11199, 0.83816
Dipole moment mu (Debye): 1.5256
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1400.494
Zero-point vibrational energy (Hartree): 0.16907
Internal energy at 0 K (Hartree): -440.280486
Internal energy at 298.15 K (Hartree): -440.270355
Enthalpy at 298.15 K (Hartree): -440.269411
Free energy at 298.15 K (Hartree): -440.316143
Heat capacity at 298.15 K (cal/mol K): 35.812
Atomization energy at 0 K (kcal/mol): -1872.381434488
Atomization energy at 298.15 K (kcal/mol): -1883.798960743
Atomization enthalpy at 298.15 K (kcal/mol): -1895.060864766
Atomization free energy at 298.15 K (kcal/mol): -1738.252013247