Molecule SMILES: C1C2C3COCC2N13
Rotational constants A, B, C (GHz): 4.3786, 2.21374, 1.82697
Dipole moment mu (Debye): 2.3585
Isotropic polarizability alpha (Bohr^3): 67.95
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 759.1848
Zero-point vibrational energy (Hartree): 0.145409
Internal energy at 0 K (Hartree): -363.782397
Internal energy at 298.15 K (Hartree): -363.776451
Enthalpy at 298.15 K (Hartree): -363.775507
Free energy at 298.15 K (Hartree): -363.81236
Heat capacity at 298.15 K (cal/mol K): 23.895
Atomization energy at 0 K (kcal/mol): -1600.6926278121
Atomization energy at 298.15 K (kcal/mol): -1612.0706210001
Atomization enthalpy at 298.15 K (kcal/mol): -1621.554164517
Atomization free energy at 298.15 K (kcal/mol): -1485.7442741741