Molecule SMILES: CC1(C)OCCC(=N)O1
Rotational constants A, B, C (GHz): 2.47556, 1.51292, 1.21378
Dipole moment mu (Debye): 2.3008
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1120.7748
Zero-point vibrational energy (Hartree): 0.170345
Internal energy at 0 K (Hartree): -440.314856
Internal energy at 298.15 K (Hartree): -440.30591
Enthalpy at 298.15 K (Hartree): -440.304966
Free energy at 298.15 K (Hartree): -440.348284
Heat capacity at 298.15 K (cal/mol K): 34.41
Atomization energy at 0 K (kcal/mol): -1893.9489188181
Atomization energy at 298.15 K (kcal/mol): -1906.110043238
Atomization enthalpy at 298.15 K (kcal/mol): -1917.371947261
Atomization free energy at 298.15 K (kcal/mol): -1758.420780016