Molecule SMILES: CCC(=NO)C(C)C
Rotational constants A, B, C (GHz): 2.56602, 1.59161, 1.10228
Dipole moment mu (Debye): 0.5175
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1158.5713
Zero-point vibrational energy (Hartree): 0.186407
Internal energy at 0 K (Hartree): -366.237293
Internal energy at 298.15 K (Hartree): -366.227364
Enthalpy at 298.15 K (Hartree): -366.22642
Free energy at 298.15 K (Hartree): -366.271513
Heat capacity at 298.15 K (cal/mol K): 36.564
Atomization energy at 0 K (kcal/mol): -1885.458722048
Atomization energy at 298.15 K (kcal/mol): -1897.8915578651
Atomization enthalpy at 298.15 K (kcal/mol): -1909.747085402
Atomization free energy at 298.15 K (kcal/mol): -1746.4397506791