Molecule SMILES: N=C1OC2CC3COC123
Rotational constants A, B, C (GHz): 2.93181, 1.77526, 1.30948
Dipole moment mu (Debye): 3.5477
Isotropic polarizability alpha (Bohr^3): 70.27
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 960.6219
Zero-point vibrational energy (Hartree): 0.125442
Internal energy at 0 K (Hartree): -437.832107
Internal energy at 298.15 K (Hartree): -437.825251
Enthalpy at 298.15 K (Hartree): -437.824307
Free energy at 298.15 K (Hartree): -437.863382
Heat capacity at 298.15 K (cal/mol K): 27.05
Atomization energy at 0 K (kcal/mol): -1591.7048164051
Atomization energy at 298.15 K (kcal/mol): -1601.623223659
Atomization enthalpy at 298.15 K (kcal/mol): -1610.513143662
Atomization free energy at 298.15 K (kcal/mol): -1481.56757427