Molecule SMILES: N=C1OC2CCOC12
Rotational constants A, B, C (GHz): 3.86688, 2.09529, 1.69241
Dipole moment mu (Debye): 3.1246
Isotropic polarizability alpha (Bohr^3): 61.51
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 781.457
Zero-point vibrational energy (Hartree): 0.121171
Internal energy at 0 K (Hartree): -399.80001
Internal energy at 298.15 K (Hartree): -399.793755
Enthalpy at 298.15 K (Hartree): -399.792811
Free energy at 298.15 K (Hartree): -399.830508
Heat capacity at 298.15 K (cal/mol K): 24.099
Atomization energy at 0 K (kcal/mol): -1475.41171098
Atomization energy at 298.15 K (kcal/mol): -1484.81807089
Atomization enthalpy at 298.15 K (kcal/mol): -1493.115622397
Atomization free energy at 298.15 K (kcal/mol): -1373.914012757