Molecule SMILES: CC1OC2CN3C2CC13
Rotational constants A, B, C (GHz): 2.71959, 1.87033, 1.66276
Dipole moment mu (Debye): 0.4002
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 933.2314
Zero-point vibrational energy (Hartree): 0.173776
Internal energy at 0 K (Hartree): -403.096252
Internal energy at 298.15 K (Hartree): -403.089252
Enthalpy at 298.15 K (Hartree): -403.088307
Free energy at 298.15 K (Hartree): -403.127191
Heat capacity at 298.15 K (cal/mol K): 29.351
Atomization energy at 0 K (kcal/mol): -1893.448794145
Atomization energy at 298.15 K (kcal/mol): -1906.831678588
Atomization enthalpy at 298.15 K (kcal/mol): -1918.092955102
Atomization free energy at 298.15 K (kcal/mol): -1756.614809114