Molecule SMILES: N=C1CCC2OC2CO1
Rotational constants A, B, C (GHz): 3.23138, 1.38137, 1.05477
Dipole moment mu (Debye): 1.5071
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 1117.5753
Zero-point vibrational energy (Hartree): 0.149473
Internal energy at 0 K (Hartree): -439.072422
Internal energy at 298.15 K (Hartree): -439.064753
Enthalpy at 298.15 K (Hartree): -439.063809
Free energy at 298.15 K (Hartree): -439.104823
Heat capacity at 298.15 K (cal/mol K): 29.688
Atomization energy at 0 K (kcal/mol): -1742.1620218261
Atomization energy at 298.15 K (kcal/mol): -1753.347369751
Atomization enthalpy at 298.15 K (kcal/mol): -1763.423281764
Atomization free energy at 298.15 K (kcal/mol): -1619.360393053