Molecule SMILES: N=C1OCCC11CO1
Rotational constants A, B, C (GHz): 3.14293, 2.3496, 1.5321
Dipole moment mu (Debye): 3.24
Isotropic polarizability alpha (Bohr^3): 62.35
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 817.9512
Zero-point vibrational energy (Hartree): 0.119987
Internal energy at 0 K (Hartree): -399.793754
Internal energy at 298.15 K (Hartree): -399.786954
Enthalpy at 298.15 K (Hartree): -399.78601
Free energy at 298.15 K (Hartree): -399.824903
Heat capacity at 298.15 K (cal/mol K): 25.55
Atomization energy at 0 K (kcal/mol): -1471.486014676
Atomization energy at 298.15 K (kcal/mol): -1480.550382181
Atomization enthalpy at 298.15 K (kcal/mol): -1488.847933688
Atomization free energy at 298.15 K (kcal/mol): -1370.396824812