Molecule SMILES: CC1OC11CN(C)C1=N
Rotational constants A, B, C (GHz): 3.12192, 1.16178, 0.97004
Dipole moment mu (Debye): 3.9708
Isotropic polarizability alpha (Bohr^3): 80.48
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1287.3136
Zero-point vibrational energy (Hartree): 0.157515
Internal energy at 0 K (Hartree): -419.179834
Internal energy at 298.15 K (Hartree): -419.170277
Enthalpy at 298.15 K (Hartree): -419.169333
Free energy at 298.15 K (Hartree): -419.214644
Heat capacity at 298.15 K (cal/mol K): 34.04
Atomization energy at 0 K (kcal/mol): -1797.2930800391
Atomization energy at 298.15 K (kcal/mol): -1808.1822437161
Atomization enthalpy at 298.15 K (kcal/mol): -1818.851151734
Atomization free energy at 298.15 K (kcal/mol): -1669.2655563141