Molecule SMILES: OCC1OC2C3NC3C12
Rotational constants A, B, C (GHz): 3.37618, 1.31994, 1.2141
Dipole moment mu (Debye): 4.1519
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0562
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 1072.5513
Zero-point vibrational energy (Hartree): 0.148579
Internal energy at 0 K (Hartree): -438.989842
Internal energy at 298.15 K (Hartree): -438.982243
Enthalpy at 298.15 K (Hartree): -438.981299
Free energy at 298.15 K (Hartree): -439.022172
Heat capacity at 298.15 K (cal/mol K): 29.794
Atomization energy at 0 K (kcal/mol): -1690.3423286061
Atomization energy at 298.15 K (kcal/mol): -1701.571602161
Atomization enthalpy at 298.15 K (kcal/mol): -1711.647514174
Atomization free energy at 298.15 K (kcal/mol): -1567.496146694