Molecule SMILES: CCC(=NO)C1CCO1
Rotational constants A, B, C (GHz): 2.22853, 1.28888, 0.89387
Dipole moment mu (Debye): 1.3904
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1346.1906
Zero-point vibrational energy (Hartree): 0.169098
Internal energy at 0 K (Hartree): -440.227432
Internal energy at 298.15 K (Hartree): -440.217606
Enthalpy at 298.15 K (Hartree): -440.216662
Free energy at 298.15 K (Hartree): -440.26311
Heat capacity at 298.15 K (cal/mol K): 35.14
Atomization energy at 0 K (kcal/mol): -1839.0895720021
Atomization energy at 298.15 K (kcal/mol): -1850.698488502
Atomization enthalpy at 298.15 K (kcal/mol): -1861.960392525
Atomization free energy at 298.15 K (kcal/mol): -1704.97332845