Molecule SMILES: CCC(O)C(CC)=NO
Rotational constants A, B, C (GHz): 2.37173, 0.94621, 0.85671
Dipole moment mu (Debye): 1.7075
Isotropic polarizability alpha (Bohr^3): 81.99
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1515.9575
Zero-point vibrational energy (Hartree): 0.191077
Internal energy at 0 K (Hartree): -441.449855
Internal energy at 298.15 K (Hartree): -441.438652
Enthalpy at 298.15 K (Hartree): -441.437708
Free energy at 298.15 K (Hartree): -441.486271
Heat capacity at 298.15 K (cal/mol K): 40.406
Atomization energy at 0 K (kcal/mol): -1978.3193863951
Atomization energy at 298.15 K (kcal/mol): -1990.84132849
Atomization enthalpy at 298.15 K (kcal/mol): -2003.289224523
Atomization free energy at 298.15 K (kcal/mol): -1831.295282713