Molecule SMILES: CCC(C)OC(=N)CO
Rotational constants A, B, C (GHz): 2.73379, 0.87052, 0.7437
Dipole moment mu (Debye): 2.3909
Isotropic polarizability alpha (Bohr^3): 80.41
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 1627.1604
Zero-point vibrational energy (Hartree): 0.191415
Internal energy at 0 K (Hartree): -441.500148
Internal energy at 298.15 K (Hartree): -441.488909
Enthalpy at 298.15 K (Hartree): -441.487965
Free energy at 298.15 K (Hartree): -441.537422
Heat capacity at 298.15 K (cal/mol K): 39.413
Atomization energy at 0 K (kcal/mol): -2009.8786965321
Atomization energy at 298.15 K (kcal/mol): -2022.378048303
Atomization enthalpy at 298.15 K (kcal/mol): -2034.825944336
Atomization free energy at 298.15 K (kcal/mol): -1863.392995572