Molecule SMILES: CC1(CC=CC1=NO)C
Rotational constants A, B, C (GHz): 2.27623, 1.48003, 1.11911
Dipole moment mu (Debye): 1.0782
Isotropic polarizability alpha (Bohr^3): 85.83
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.194
Electronic spatial extent r2 (Bohr^2): 1177.2489
Zero-point vibrational energy (Hartree): 0.169973
Internal energy at 0 K (Hartree): -403.135913
Internal energy at 298.15 K (Hartree): -403.126669
Enthalpy at 298.15 K (Hartree): -403.125725
Free energy at 298.15 K (Hartree): -403.169898
Heat capacity at 298.15 K (cal/mol K): 35.381
Atomization energy at 0 K (kcal/mol): -1918.3364285941
Atomization energy at 298.15 K (kcal/mol): -1930.3111828411
Atomization enthalpy at 298.15 K (kcal/mol): -1941.573086864
Atomization free energy at 298.15 K (kcal/mol): -1783.4138359771