Molecule SMILES: C1CCC(=NO)C=CC1
Rotational constants A, B, C (GHz): 2.94441, 1.18385, 0.89565
Dipole moment mu (Debye): 1.0474
Isotropic polarizability alpha (Bohr^3): 87.67
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 1315.1265
Zero-point vibrational energy (Hartree): 0.172801
Internal energy at 0 K (Hartree): -403.12868
Internal energy at 298.15 K (Hartree): -403.120222
Enthalpy at 298.15 K (Hartree): -403.119278
Free energy at 298.15 K (Hartree): -403.161893
Heat capacity at 298.15 K (cal/mol K): 32.89
Atomization energy at 0 K (kcal/mol): -1913.797655997
Atomization energy at 298.15 K (kcal/mol): -1926.265632318
Atomization enthalpy at 298.15 K (kcal/mol): -1937.527536341
Atomization free energy at 298.15 K (kcal/mol): -1778.390626432