Molecule SMILES: CCCOc1cocn1
Rotational constants A, B, C (GHz): 6.49162, 0.71956, 0.65567
Dipole moment mu (Debye): 0.3479
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1691.4219
Zero-point vibrational energy (Hartree): 0.147673
Internal energy at 0 K (Hartree): -439.111572
Internal energy at 298.15 K (Hartree): -439.102723
Enthalpy at 298.15 K (Hartree): -439.101778
Free energy at 298.15 K (Hartree): -439.146575
Heat capacity at 298.15 K (cal/mol K): 31.271
Atomization energy at 0 K (kcal/mol): -1766.7289991761
Atomization energy at 298.15 K (kcal/mol): -1777.1738864811
Atomization enthalpy at 298.15 K (kcal/mol): -1787.2491709851
Atomization free energy at 298.15 K (kcal/mol): -1645.560148821