Molecule SMILES: C1CC2OCCN3C1C23
Rotational constants A, B, C (GHz): 2.42114, 2.08549, 1.62747
Dipole moment mu (Debye): 1.5173
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.2907
Electronic spatial extent r2 (Bohr^2): 926.1286
Zero-point vibrational energy (Hartree): 0.175395
Internal energy at 0 K (Hartree): -403.127208
Internal energy at 298.15 K (Hartree): -403.120442
Enthalpy at 298.15 K (Hartree): -403.119498
Free energy at 298.15 K (Hartree): -403.158017
Heat capacity at 298.15 K (cal/mol K): 28.434
Atomization energy at 0 K (kcal/mol): -1912.8739627491
Atomization energy at 298.15 K (kcal/mol): -1926.4036842981
Atomization enthalpy at 298.15 K (kcal/mol): -1937.665588321
Atomization free energy at 298.15 K (kcal/mol): -1775.958401548