Molecule SMILES: C1C2C3OCC1C1C3N21
Rotational constants A, B, C (GHz): 2.82376, 2.22547, 2.0122
Dipole moment mu (Debye): 1.2109
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.32
Electronic spatial extent r2 (Bohr^2): 802.1225
Zero-point vibrational energy (Hartree): 0.152769
Internal energy at 0 K (Hartree): -401.920667
Internal energy at 298.15 K (Hartree): -401.914995
Enthalpy at 298.15 K (Hartree): -401.914051
Free energy at 298.15 K (Hartree): -401.950314
Heat capacity at 298.15 K (cal/mol K): 24.98
Atomization energy at 0 K (kcal/mol): -1783.610246294
Atomization energy at 298.15 K (kcal/mol): -1796.049357201
Atomization enthalpy at 298.15 K (kcal/mol): -1806.125269214
Atomization free energy at 298.15 K (kcal/mol): -1659.336481407