Molecule SMILES: CC1OC(=N)CCC1O
Rotational constants A, B, C (GHz): 2.37595, 1.53284, 1.0913
Dipole moment mu (Debye): 3.8554
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1162.5909
Zero-point vibrational energy (Hartree): 0.171494
Internal energy at 0 K (Hartree): -440.309903
Internal energy at 298.15 K (Hartree): -440.300977
Enthalpy at 298.15 K (Hartree): -440.300033
Free energy at 298.15 K (Hartree): -440.343371
Heat capacity at 298.15 K (cal/mol K): 34.075
Atomization energy at 0 K (kcal/mol): -1890.8408667411
Atomization energy at 298.15 K (kcal/mol): -1903.014541341
Atomization enthalpy at 298.15 K (kcal/mol): -1914.276445364
Atomization free energy at 298.15 K (kcal/mol): -1755.337828299