Molecule SMILES: CC1C=CC(C)C1=NO
Rotational constants A, B, C (GHz): 2.13584, 1.54851, 1.08702
Dipole moment mu (Debye): 0.4703
Isotropic polarizability alpha (Bohr^3): 83.39
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1192.2657
Zero-point vibrational energy (Hartree): 0.17004
Internal energy at 0 K (Hartree): -403.129368
Internal energy at 298.15 K (Hartree): -403.120068
Enthalpy at 298.15 K (Hartree): -403.119123
Free energy at 298.15 K (Hartree): -403.163163
Heat capacity at 298.15 K (cal/mol K): 35.246
Atomization energy at 0 K (kcal/mol): -1914.2293821891
Atomization energy at 298.15 K (kcal/mol): -1926.1689959321
Atomization enthalpy at 298.15 K (kcal/mol): -1937.430272446
Atomization free energy at 298.15 K (kcal/mol): -1779.1875628621