Molecule SMILES: CN=C1OC(C)C1(C)O
Rotational constants A, B, C (GHz): 2.33486, 1.30962, 1.05069
Dipole moment mu (Debye): 1.2905
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1263.3811
Zero-point vibrational energy (Hartree): 0.167737
Internal energy at 0 K (Hartree): -440.288778
Internal energy at 298.15 K (Hartree): -440.278296
Enthalpy at 298.15 K (Hartree): -440.277351
Free energy at 298.15 K (Hartree): -440.324267
Heat capacity at 298.15 K (cal/mol K): 37.322
Atomization energy at 0 K (kcal/mol): -1877.584739116
Atomization energy at 298.15 K (kcal/mol): -1888.782009712
Atomization enthalpy at 298.15 K (kcal/mol): -1900.043286226
Atomization free energy at 298.15 K (kcal/mol): -1743.349896363