Molecule SMILES: OCCC1NC1C1CN1
Rotational constants A, B, C (GHz): 3.284, 0.84142, 0.74744
Dipole moment mu (Debye): 2.8692
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 1568.0511
Zero-point vibrational energy (Hartree): 0.183567
Internal energy at 0 K (Hartree): -420.344123
Internal energy at 298.15 K (Hartree): -420.334646
Enthalpy at 298.15 K (Hartree): -420.333702
Free energy at 298.15 K (Hartree): -420.379278
Heat capacity at 298.15 K (cal/mol K): 34.732
Atomization energy at 0 K (kcal/mol): -1900.0432862261
Atomization energy at 298.15 K (kcal/mol): -1912.759756111
Atomization enthalpy at 298.15 K (kcal/mol): -1924.614656139
Atomization free energy at 298.15 K (kcal/mol): -1758.861291334