Molecule SMILES: CCC1(C)OCC(=N)O1
Rotational constants A, B, C (GHz): 2.40519, 1.38919, 1.2169
Dipole moment mu (Debye): 2.289
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 1159.2827
Zero-point vibrational energy (Hartree): 0.16968
Internal energy at 0 K (Hartree): -440.319247
Internal energy at 298.15 K (Hartree): -440.309932
Enthalpy at 298.15 K (Hartree): -440.308988
Free energy at 298.15 K (Hartree): -440.353385
Heat capacity at 298.15 K (cal/mol K): 34.738
Atomization energy at 0 K (kcal/mol): -1896.7043108371
Atomization energy at 298.15 K (kcal/mol): -1908.633884436
Atomization enthalpy at 298.15 K (kcal/mol): -1919.895788459
Atomization free energy at 298.15 K (kcal/mol): -1761.6217034251