Molecule SMILES: C1C=CCC1=NO
Rotational constants A, B, C (GHz): 6.54536, 2.01636, 1.5711
Dipole moment mu (Debye): 0.6622
Isotropic polarizability alpha (Bohr^3): 61.44
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 750.3356
Zero-point vibrational energy (Hartree): 0.113734
Internal energy at 0 K (Hartree): -324.550139
Internal energy at 298.15 K (Hartree): -324.543733
Enthalpy at 298.15 K (Hartree): -324.542789
Free energy at 298.15 K (Hartree): -324.580435
Heat capacity at 298.15 K (cal/mol K): 24.048
Atomization energy at 0 K (kcal/mol): -1359.139313352
Atomization energy at 298.15 K (kcal/mol): -1367.562366659
Atomization enthalpy at 298.15 K (kcal/mol): -1375.26754967
Atomization free energy at 298.15 K (kcal/mol): -1266.898000388