Molecule SMILES: CCC(C)OC(=N)C=O
Rotational constants A, B, C (GHz): 2.73654, 0.91499, 0.77341
Dipole moment mu (Debye): 2.5139
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): -0.0745
HOMO-LUMO gap (Hartree): 0.1931
Electronic spatial extent r2 (Bohr^2): 1538.6148
Zero-point vibrational energy (Hartree): 0.16809
Internal energy at 0 K (Hartree): -440.310317
Internal energy at 298.15 K (Hartree): -440.299941
Enthalpy at 298.15 K (Hartree): -440.298997
Free energy at 298.15 K (Hartree): -440.346362
Heat capacity at 298.15 K (cal/mol K): 36.599
Atomization energy at 0 K (kcal/mol): -1891.1006554671
Atomization energy at 298.15 K (kcal/mol): -1902.364442017
Atomization enthalpy at 298.15 K (kcal/mol): -1913.62634604
Atomization free energy at 298.15 K (kcal/mol): -1757.214707718