Molecule SMILES: CC(OC=N)C1(O)CC1
Rotational constants A, B, C (GHz): 2.80084, 1.0681, 0.88464
Dipole moment mu (Debye): 2.6381
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1365.0857
Zero-point vibrational energy (Hartree): 0.168282
Internal energy at 0 K (Hartree): -440.26641
Internal energy at 298.15 K (Hartree): -440.256373
Enthalpy at 298.15 K (Hartree): -440.255428
Free energy at 298.15 K (Hartree): -440.302069
Heat capacity at 298.15 K (cal/mol K): 36.659
Atomization energy at 0 K (kcal/mol): -1863.5486178041
Atomization energy at 298.15 K (kcal/mol): -1875.0251299051
Atomization enthalpy at 298.15 K (kcal/mol): -1886.286406419
Atomization free energy at 298.15 K (kcal/mol): -1729.420451581