Molecule SMILES: OC1COC2C3NC2C13
Rotational constants A, B, C (GHz): 3.02173, 1.69343, 1.38421
Dipole moment mu (Debye): 1.1963
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 957.9625
Zero-point vibrational energy (Hartree): 0.150439
Internal energy at 0 K (Hartree): -439.007943
Internal energy at 298.15 K (Hartree): -439.001013
Enthalpy at 298.15 K (Hartree): -439.000069
Free energy at 298.15 K (Hartree): -439.039144
Heat capacity at 298.15 K (cal/mol K): 28.277
Atomization energy at 0 K (kcal/mol): -1701.7008690151
Atomization energy at 298.15 K (kcal/mol): -1713.349946091
Atomization enthalpy at 298.15 K (kcal/mol): -1723.425858104
Atomization free energy at 298.15 K (kcal/mol): -1578.146229442