Molecule SMILES: CC1C2C1(O)CC21CN1
Rotational constants A, B, C (GHz): 3.15002, 1.23482, 1.02795
Dipole moment mu (Debye): 2.249
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1223.4562
Zero-point vibrational energy (Hartree): 0.170069
Internal energy at 0 K (Hartree): -403.087092
Internal energy at 298.15 K (Hartree): -403.07827
Enthalpy at 298.15 K (Hartree): -403.077326
Free energy at 298.15 K (Hartree): -403.120062
Heat capacity at 298.15 K (cal/mol K): 34.422
Atomization energy at 0 K (kcal/mol): -1887.7008117051
Atomization energy at 298.15 K (kcal/mol): -1899.94037475
Atomization enthalpy at 298.15 K (kcal/mol): -1911.202278773
Atomization free energy at 298.15 K (kcal/mol): -1752.141297453