Molecule SMILES: CC1C=CC(=NO)C1C
Rotational constants A, B, C (GHz): 3.17517, 1.16722, 0.92005
Dipole moment mu (Debye): 1.2543
Isotropic polarizability alpha (Bohr^3): 86.72
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.1927
Electronic spatial extent r2 (Bohr^2): 1302.1487
Zero-point vibrational energy (Hartree): 0.170493
Internal energy at 0 K (Hartree): -403.131988
Internal energy at 298.15 K (Hartree): -403.122774
Enthalpy at 298.15 K (Hartree): -403.12183
Free energy at 298.15 K (Hartree): -403.166174
Heat capacity at 298.15 K (cal/mol K): 35.013
Atomization energy at 0 K (kcal/mol): -1915.873455769
Atomization energy at 298.15 K (kcal/mol): -1927.8670352861
Atomization enthalpy at 298.15 K (kcal/mol): -1939.128939309
Atomization free energy at 298.15 K (kcal/mol): -1781.0769924611