Molecule SMILES: CCC1C2OC3CN1C23
Rotational constants A, B, C (GHz): 3.24178, 1.43861, 1.31764
Dipole moment mu (Debye): 0.4666
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1063.0502
Zero-point vibrational energy (Hartree): 0.172124
Internal energy at 0 K (Hartree): -403.076213
Internal energy at 298.15 K (Hartree): -403.068591
Enthalpy at 298.15 K (Hartree): -403.067647
Free energy at 298.15 K (Hartree): -403.108398
Heat capacity at 298.15 K (cal/mol K): 30.211
Atomization energy at 0 K (kcal/mol): -1880.8741412941
Atomization energy at 298.15 K (kcal/mol): -1893.8667151391
Atomization enthalpy at 298.15 K (kcal/mol): -1905.128619162
Atomization free energy at 298.15 K (kcal/mol): -1744.8220324771