Molecule SMILES: CN=C1OCCC11CO1
Rotational constants A, B, C (GHz): 2.41103, 1.6011, 1.06137
Dipole moment mu (Debye): 2.7715
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1153.6072
Zero-point vibrational energy (Hartree): 0.147334
Internal energy at 0 K (Hartree): -439.077254
Internal energy at 298.15 K (Hartree): -439.068591
Enthalpy at 298.15 K (Hartree): -439.067647
Free energy at 298.15 K (Hartree): -439.111443
Heat capacity at 298.15 K (cal/mol K): 31.198
Atomization energy at 0 K (kcal/mol): -1745.194145314
Atomization energy at 298.15 K (kcal/mol): -1755.755749293
Atomization enthalpy at 298.15 K (kcal/mol): -1765.831661306
Atomization free energy at 298.15 K (kcal/mol): -1623.514502633