Molecule SMILES: C1C=CC=CCC1=NO
Rotational constants A, B, C (GHz): 2.78949, 1.38865, 1.05016
Dipole moment mu (Debye): 0.5413
Isotropic polarizability alpha (Bohr^3): 83.75
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.1927
Electronic spatial extent r2 (Bohr^2): 1155.456
Zero-point vibrational energy (Hartree): 0.148836
Internal energy at 0 K (Hartree): -401.922008
Internal energy at 298.15 K (Hartree): -401.913925
Enthalpy at 298.15 K (Hartree): -401.912981
Free energy at 298.15 K (Hartree): -401.954735
Heat capacity at 298.15 K (cal/mol K): 31.407
Atomization energy at 0 K (kcal/mol): -1784.451735863
Atomization energy at 298.15 K (kcal/mol): -1795.3779225711
Atomization enthalpy at 298.15 K (kcal/mol): -1805.453834584
Atomization free energy at 298.15 K (kcal/mol): -1662.1106986961