Molecule SMILES: CC1CC=C(C)C1=NO
Rotational constants A, B, C (GHz): 2.2138, 1.55198, 0.98429
Dipole moment mu (Debye): 0.8185
Isotropic polarizability alpha (Bohr^3): 86.9
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 1240.9047
Zero-point vibrational energy (Hartree): 0.170239
Internal energy at 0 K (Hartree): -403.138844
Internal energy at 298.15 K (Hartree): -403.129457
Enthalpy at 298.15 K (Hartree): -403.128513
Free energy at 298.15 K (Hartree): -403.17352
Heat capacity at 298.15 K (cal/mol K): 35.223
Atomization energy at 0 K (kcal/mol): -1920.1756574731
Atomization energy at 298.15 K (kcal/mol): -1932.0606779331
Atomization enthalpy at 298.15 K (kcal/mol): -1943.322581956
Atomization free energy at 298.15 K (kcal/mol): -1785.6866735751