Molecule SMILES: CCC(=NO)CC
Rotational constants A, B, C (GHz): 3.31007, 1.92301, 1.3919
Dipole moment mu (Debye): 0.6108
Isotropic polarizability alpha (Bohr^3): 67.1
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 933.3907
Zero-point vibrational energy (Hartree): 0.158157
Internal energy at 0 K (Hartree): -326.949535
Internal energy at 298.15 K (Hartree): -326.940745
Enthalpy at 298.15 K (Hartree): -326.939801
Free energy at 298.15 K (Hartree): -326.982785
Heat capacity at 298.15 K (cal/mol K): 31.175
Atomization energy at 0 K (kcal/mol): -1609.0786580881
Atomization energy at 298.15 K (kcal/mol): -1619.559940915
Atomization enthalpy at 298.15 K (kcal/mol): -1629.637107946
Atomization free energy at 298.15 K (kcal/mol): -1491.949083166