Molecule SMILES: C1C2C3COCCC1N23
Rotational constants A, B, C (GHz): 2.64367, 1.86883, 1.38992
Dipole moment mu (Debye): 2.1937
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 985.5834
Zero-point vibrational energy (Hartree): 0.174665
Internal energy at 0 K (Hartree): -403.098079
Internal energy at 298.15 K (Hartree): -403.091099
Enthalpy at 298.15 K (Hartree): -403.090155
Free energy at 298.15 K (Hartree): -403.129115
Heat capacity at 298.15 K (cal/mol K): 29.018
Atomization energy at 0 K (kcal/mol): -1894.5952530881
Atomization energy at 298.15 K (kcal/mol): -1907.990687711
Atomization enthalpy at 298.15 K (kcal/mol): -1919.252591734
Atomization free energy at 298.15 K (kcal/mol): -1757.82213643