Molecule SMILES: CC1OC11CC2CN2C1
Rotational constants A, B, C (GHz): 3.30137, 1.26622, 1.16502
Dipole moment mu (Debye): 2.2355
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 1146.4006
Zero-point vibrational energy (Hartree): 0.171536
Internal energy at 0 K (Hartree): -403.116408
Internal energy at 298.15 K (Hartree): -403.10832
Enthalpy at 298.15 K (Hartree): -403.107376
Free energy at 298.15 K (Hartree): -403.148945
Heat capacity at 298.15 K (cal/mol K): 31.812
Atomization energy at 0 K (kcal/mol): -1906.096865549
Atomization energy at 298.15 K (kcal/mol): -1918.7970202
Atomization enthalpy at 298.15 K (kcal/mol): -1930.058924223
Atomization free energy at 298.15 K (kcal/mol): -1770.2656399001