Molecule SMILES: CCC1OC2C3CN3C12
Rotational constants A, B, C (GHz): 3.18936, 1.33306, 1.18348
Dipole moment mu (Debye): 0.533
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0519
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1135.9095
Zero-point vibrational energy (Hartree): 0.171568
Internal energy at 0 K (Hartree): -403.065578
Internal energy at 298.15 K (Hartree): -403.057577
Enthalpy at 298.15 K (Hartree): -403.056633
Free energy at 298.15 K (Hartree): -403.098362
Heat capacity at 298.15 K (cal/mol K): 31.264
Atomization energy at 0 K (kcal/mol): -1874.2005830791
Atomization energy at 298.15 K (kcal/mol): -1886.955331013
Atomization enthalpy at 298.15 K (kcal/mol): -1898.217235036
Atomization free energy at 298.15 K (kcal/mol): -1738.524352153