Molecule SMILES: CCC1OC2CN3C2C13
Rotational constants A, B, C (GHz): 3.506, 1.32428, 1.2527
Dipole moment mu (Debye): 0.6109
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 1102.9345
Zero-point vibrational energy (Hartree): 0.17252
Internal energy at 0 K (Hartree): -403.102237
Internal energy at 298.15 K (Hartree): -403.094569
Enthalpy at 298.15 K (Hartree): -403.093625
Free energy at 298.15 K (Hartree): -403.134459
Heat capacity at 298.15 K (cal/mol K): 30.44
Atomization energy at 0 K (kcal/mol): -1897.2044355101
Atomization energy at 298.15 K (kcal/mol): -1910.168143941
Atomization enthalpy at 298.15 K (kcal/mol): -1921.430047964
Atomization free energy at 298.15 K (kcal/mol): -1761.175544526