Molecule SMILES: CC1OC11CN(C)C1C
Rotational constants A, B, C (GHz): 2.79246, 1.15957, 0.9806
Dipole moment mu (Debye): 1.0747
Isotropic polarizability alpha (Bohr^3): 84.05
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 1338.0173
Zero-point vibrational energy (Hartree): 0.191616
Internal energy at 0 K (Hartree): -404.314362
Internal energy at 298.15 K (Hartree): -404.304427
Enthalpy at 298.15 K (Hartree): -404.303483
Free energy at 298.15 K (Hartree): -404.348872
Heat capacity at 298.15 K (cal/mol K): 36.89
Atomization energy at 0 K (kcal/mol): -2029.9721622211
Atomization energy at 298.15 K (kcal/mol): -2043.290413237
Atomization enthalpy at 298.15 K (kcal/mol): -2055.73830927
Atomization free energy at 298.15 K (kcal/mol): -1882.008050057