Molecule SMILES: CN=C1OCC2C(O)C12
Rotational constants A, B, C (GHz): 3.11115, 1.27797, 1.18613
Dipole moment mu (Debye): 2.4836
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1128.3137
Zero-point vibrational energy (Hartree): 0.148005
Internal energy at 0 K (Hartree): -439.079401
Internal energy at 298.15 K (Hartree): -439.070972
Enthalpy at 298.15 K (Hartree): -439.070028
Free energy at 298.15 K (Hartree): -439.112615
Heat capacity at 298.15 K (cal/mol K): 31.486
Atomization energy at 0 K (kcal/mol): -1746.5414071371
Atomization energy at 298.15 K (kcal/mol): -1757.249848222
Atomization enthalpy at 298.15 K (kcal/mol): -1767.325760235
Atomization free energy at 298.15 K (kcal/mol): -1624.249943181