Molecule SMILES: CCC(=O)C(C)OC=N
Rotational constants A, B, C (GHz): 2.50552, 0.96902, 0.73554
Dipole moment mu (Debye): 2.1182
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1564.872
Zero-point vibrational energy (Hartree): 0.167106
Internal energy at 0 K (Hartree): -440.30793
Internal energy at 298.15 K (Hartree): -440.297109
Enthalpy at 298.15 K (Hartree): -440.296164
Free energy at 298.15 K (Hartree): -440.345679
Heat capacity at 298.15 K (cal/mol K): 37.132
Atomization energy at 0 K (kcal/mol): -1889.6027914841
Atomization energy at 298.15 K (kcal/mol): -1900.587336529
Atomization enthalpy at 298.15 K (kcal/mol): -1911.848613043
Atomization free energy at 298.15 K (kcal/mol): -1756.786119071