Molecule SMILES: C1CC=CC(=NO)C=C1
Rotational constants A, B, C (GHz): 3.25962, 1.20216, 0.9052
Dipole moment mu (Debye): 1.0218
Isotropic polarizability alpha (Bohr^3): 89.08
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.1734
Electronic spatial extent r2 (Bohr^2): 1266.4337
Zero-point vibrational energy (Hartree): 0.149384
Internal energy at 0 K (Hartree): -401.925554
Internal energy at 298.15 K (Hartree): -401.917466
Enthalpy at 298.15 K (Hartree): -401.916522
Free energy at 298.15 K (Hartree): -401.958435
Heat capacity at 298.15 K (cal/mol K): 31.264
Atomization energy at 0 K (kcal/mol): -1786.676882777
Atomization energy at 298.15 K (kcal/mol): -1797.59993194
Atomization enthalpy at 298.15 K (kcal/mol): -1807.675843953
Atomization free energy at 298.15 K (kcal/mol): -1664.432481996