Molecule SMILES: CC12C(O)CC1C1CN21
Rotational constants A, B, C (GHz): 2.13565, 1.8596, 1.59318
Dipole moment mu (Debye): 2.7233
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 991.5207
Zero-point vibrational energy (Hartree): 0.170863
Internal energy at 0 K (Hartree): -403.074305
Internal energy at 298.15 K (Hartree): -403.066128
Enthalpy at 298.15 K (Hartree): -403.065184
Free energy at 298.15 K (Hartree): -403.106259
Heat capacity at 298.15 K (cal/mol K): 33.017
Atomization energy at 0 K (kcal/mol): -1879.676854122
Atomization energy at 298.15 K (kcal/mol): -1892.321160472
Atomization enthalpy at 298.15 K (kcal/mol): -1903.583064495
Atomization free energy at 298.15 K (kcal/mol): -1743.4797907261