Molecule SMILES: OCCC12CN3C1CC23
Rotational constants A, B, C (GHz): 3.83282, 0.99602, 0.9102
Dipole moment mu (Debye): 1.774
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1331.7065
Zero-point vibrational energy (Hartree): 0.170891
Internal energy at 0 K (Hartree): -403.041867
Internal energy at 298.15 K (Hartree): -403.03347
Enthalpy at 298.15 K (Hartree): -403.032526
Free energy at 298.15 K (Hartree): -403.075523
Heat capacity at 298.15 K (cal/mol K): 31.929
Atomization energy at 0 K (kcal/mol): -1859.3217171801
Atomization energy at 298.15 K (kcal/mol): -1871.8279715501
Atomization enthalpy at 298.15 K (kcal/mol): -1883.089875573
Atomization free energy at 298.15 K (kcal/mol): -1724.1926741021