Molecule SMILES: CC1COCC2CN2C1
Rotational constants A, B, C (GHz): 2.55731, 1.48084, 1.02901
Dipole moment mu (Debye): 1.4805
Isotropic polarizability alpha (Bohr^3): 82.37
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1216.9981
Zero-point vibrational energy (Hartree): 0.196095
Internal energy at 0 K (Hartree): -404.321089
Internal energy at 298.15 K (Hartree): -404.312746
Enthalpy at 298.15 K (Hartree): -404.311802
Free energy at 298.15 K (Hartree): -404.353572
Heat capacity at 298.15 K (cal/mol K): 33.288
Atomization energy at 0 K (kcal/mol): -2034.193415264
Atomization energy at 298.15 K (kcal/mol): -2048.510660608
Atomization enthalpy at 298.15 K (kcal/mol): -2060.958556641
Atomization free energy at 298.15 K (kcal/mol): -1884.957342357