Molecule SMILES: CCC(=NO)C1CC1
Rotational constants A, B, C (GHz): 2.42511, 1.68961, 1.0959
Dipole moment mu (Debye): 0.8239
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1127.4889
Zero-point vibrational energy (Hartree): 0.164357
Internal energy at 0 K (Hartree): -365.014603
Internal energy at 298.15 K (Hartree): -365.005687
Enthalpy at 298.15 K (Hartree): -365.004743
Free energy at 298.15 K (Hartree): -365.04839
Heat capacity at 298.15 K (cal/mol K): 32.849
Atomization energy at 0 K (kcal/mol): -1746.061362752
Atomization energy at 298.15 K (kcal/mol): -1757.3527596981
Atomization enthalpy at 298.15 K (kcal/mol): -1768.022295225
Atomization free energy at 298.15 K (kcal/mol): -1620.141641758