Molecule SMILES: CC1=NCCOCCO1
Rotational constants A, B, C (GHz): 2.60853, 1.40902, 1.03626
Dipole moment mu (Debye): 1.1522
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1200.6786
Zero-point vibrational energy (Hartree): 0.171461
Internal energy at 0 K (Hartree): -440.281
Internal energy at 298.15 K (Hartree): -440.272102
Enthalpy at 298.15 K (Hartree): -440.271158
Free energy at 298.15 K (Hartree): -440.315018
Heat capacity at 298.15 K (cal/mol K): 33.035
Atomization energy at 0 K (kcal/mol): -1872.7039741141
Atomization energy at 298.15 K (kcal/mol): -1884.8952189661
Atomization enthalpy at 298.15 K (kcal/mol): -1896.157122989
Atomization free energy at 298.15 K (kcal/mol): -1737.546065622