Molecule SMILES: CC1OC1C12CN(C1)C2
Rotational constants A, B, C (GHz): 3.41598, 1.18739, 1.07791
Dipole moment mu (Debye): 2.1249
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1198.4729
Zero-point vibrational energy (Hartree): 0.17134
Internal energy at 0 K (Hartree): -403.045367
Internal energy at 298.15 K (Hartree): -403.037179
Enthalpy at 298.15 K (Hartree): -403.036234
Free energy at 298.15 K (Hartree): -403.078798
Heat capacity at 298.15 K (cal/mol K): 31.436
Atomization energy at 0 K (kcal/mol): -1861.5179986801
Atomization energy at 298.15 K (kcal/mol): -1874.155402431
Atomization enthalpy at 298.15 K (kcal/mol): -1885.416678945
Atomization free energy at 298.15 K (kcal/mol): -1726.247766077