Molecule SMILES: CC1=CCC(=NO)CC1
Rotational constants A, B, C (GHz): 3.82837, 0.98814, 0.83503
Dipole moment mu (Debye): 0.824
Isotropic polarizability alpha (Bohr^3): 85.6
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1405.9142
Zero-point vibrational energy (Hartree): 0.170997
Internal energy at 0 K (Hartree): -403.138727
Internal energy at 298.15 K (Hartree): -403.129775
Enthalpy at 298.15 K (Hartree): -403.128831
Free energy at 298.15 K (Hartree): -403.172388
Heat capacity at 298.15 K (cal/mol K): 34.259
Atomization energy at 0 K (kcal/mol): -1920.1022389201
Atomization energy at 298.15 K (kcal/mol): -1932.2602257951
Atomization enthalpy at 298.15 K (kcal/mol): -1943.522129818
Atomization free energy at 298.15 K (kcal/mol): -1784.9763333871