Molecule SMILES: CN=C1CCC(O)CO1
Rotational constants A, B, C (GHz): 3.90849, 0.99927, 0.83942
Dipole moment mu (Debye): 2.4653
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1390.3647
Zero-point vibrational energy (Hartree): 0.171171
Internal energy at 0 K (Hartree): -440.297908
Internal energy at 298.15 K (Hartree): -440.288678
Enthalpy at 298.15 K (Hartree): -440.287734
Free energy at 298.15 K (Hartree): -440.332128
Heat capacity at 298.15 K (cal/mol K): 34.109
Atomization energy at 0 K (kcal/mol): -1883.3138962861
Atomization energy at 298.15 K (kcal/mol): -1895.2968081501
Atomization enthalpy at 298.15 K (kcal/mol): -1906.558712173
Atomization free energy at 298.15 K (kcal/mol): -1748.282744612