Molecule SMILES: CCC1=CCC(=NO)C1
Rotational constants A, B, C (GHz): 4.41164, 0.83373, 0.74043
Dipole moment mu (Debye): 0.9464
Isotropic polarizability alpha (Bohr^3): 85.58
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1561.4844
Zero-point vibrational energy (Hartree): 0.169994
Internal energy at 0 K (Hartree): -403.134022
Internal energy at 298.15 K (Hartree): -403.124676
Enthalpy at 298.15 K (Hartree): -403.123732
Free energy at 298.15 K (Hartree): -403.168642
Heat capacity at 298.15 K (cal/mol K): 34.775
Atomization energy at 0 K (kcal/mol): -1917.1498090751
Atomization energy at 298.15 K (kcal/mol): -1929.0605574041
Atomization enthalpy at 298.15 K (kcal/mol): -1940.322461427
Atomization free energy at 298.15 K (kcal/mol): -1782.6256846731