Molecule SMILES: N=C1OCCC2CC2O1
Rotational constants A, B, C (GHz): 2.7317, 1.66963, 1.14028
Dipole moment mu (Debye): 4.0148
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1067.0648
Zero-point vibrational energy (Hartree): 0.149264
Internal energy at 0 K (Hartree): -439.073487
Internal energy at 298.15 K (Hartree): -439.065839
Enthalpy at 298.15 K (Hartree): -439.064895
Free energy at 298.15 K (Hartree): -439.105904
Heat capacity at 298.15 K (cal/mol K): 29.671
Atomization energy at 0 K (kcal/mol): -1742.830318911
Atomization energy at 298.15 K (kcal/mol): -1754.0288445251
Atomization enthalpy at 298.15 K (kcal/mol): -1764.104756538
Atomization free energy at 298.15 K (kcal/mol): -1620.038730282