Molecule SMILES: CC12COCOCC1N2
Rotational constants A, B, C (GHz): 2.5355, 1.60195, 1.20238
Dipole moment mu (Debye): 1.5264
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 1089.383
Zero-point vibrational energy (Hartree): 0.172812
Internal energy at 0 K (Hartree): -440.254942
Internal energy at 298.15 K (Hartree): -440.246926
Enthalpy at 298.15 K (Hartree): -440.245981
Free energy at 298.15 K (Hartree): -440.287101
Heat capacity at 298.15 K (cal/mol K): 31.777
Atomization energy at 0 K (kcal/mol): -1856.3523445921
Atomization energy at 298.15 K (kcal/mol): -1869.097052382
Atomization enthalpy at 298.15 K (kcal/mol): -1880.358328896
Atomization free energy at 298.15 K (kcal/mol): -1720.027896869