Molecule SMILES: CC1OC(C)=NC1(C)C
Rotational constants A, B, C (GHz): 2.28686, 1.45043, 1.13017
Dipole moment mu (Debye): 1.2365
Isotropic polarizability alpha (Bohr^3): 83.33
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1227.6193
Zero-point vibrational energy (Hartree): 0.192414
Internal energy at 0 K (Hartree): -404.39495
Internal energy at 298.15 K (Hartree): -404.384945
Enthalpy at 298.15 K (Hartree): -404.384001
Free energy at 298.15 K (Hartree): -404.429437
Heat capacity at 298.15 K (cal/mol K): 37.635
Atomization energy at 0 K (kcal/mol): -2080.541857513
Atomization energy at 298.15 K (kcal/mol): -2093.816182899
Atomization enthalpy at 298.15 K (kcal/mol): -2106.264078932
Atomization free energy at 298.15 K (kcal/mol): -1932.563312642