Molecule SMILES: CC12OCCN3C1CC23
Rotational constants A, B, C (GHz): 2.60186, 2.08118, 1.38118
Dipole moment mu (Debye): 0.4337
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): 0.0943
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 979.0932
Zero-point vibrational energy (Hartree): 0.172616
Internal energy at 0 K (Hartree): -403.080051
Internal energy at 298.15 K (Hartree): -403.072712
Enthalpy at 298.15 K (Hartree): -403.071768
Free energy at 298.15 K (Hartree): -403.111308
Heat capacity at 298.15 K (cal/mol K): 30.43
Atomization energy at 0 K (kcal/mol): -1883.2825208361
Atomization energy at 298.15 K (kcal/mol): -1896.452679728
Atomization enthalpy at 298.15 K (kcal/mol): -1907.714583751
Atomization free energy at 298.15 K (kcal/mol): -1746.648083667