Molecule SMILES: CC(OC=N)C1(C)CO1
Rotational constants A, B, C (GHz): 2.89642, 1.02788, 0.89947
Dipole moment mu (Debye): 4.1751
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1379.8203
Zero-point vibrational energy (Hartree): 0.167916
Internal energy at 0 K (Hartree): -440.26523
Internal energy at 298.15 K (Hartree): -440.255097
Enthalpy at 298.15 K (Hartree): -440.254153
Free energy at 298.15 K (Hartree): -440.301178
Heat capacity at 298.15 K (cal/mol K): 36.164
Atomization energy at 0 K (kcal/mol): -1862.808157184
Atomization energy at 298.15 K (kcal/mol): -1874.224428421
Atomization enthalpy at 298.15 K (kcal/mol): -1885.486332444
Atomization free energy at 298.15 K (kcal/mol): -1728.861341062