Molecule SMILES: N=C1CCCOCO1
Rotational constants A, B, C (GHz): 3.52814, 1.91616, 1.36222
Dipole moment mu (Debye): 2.9076
Isotropic polarizability alpha (Bohr^3): 65.68
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 903.1182
Zero-point vibrational energy (Hartree): 0.144593
Internal energy at 0 K (Hartree): -401.006614
Internal energy at 298.15 K (Hartree): -400.99941
Enthalpy at 298.15 K (Hartree): -400.998465
Free energy at 298.15 K (Hartree): -401.038268
Heat capacity at 298.15 K (cal/mol K): 27.063
Atomization energy at 0 K (kcal/mol): -1604.714960502
Atomization energy at 298.15 K (kcal/mol): -1615.3029198591
Atomization enthalpy at 298.15 K (kcal/mol): -1624.785835867
Atomization free energy at 298.15 K (kcal/mol): -1490.571700911