Molecule SMILES: CC1(C#N)C2CCC1O2
Rotational constants A, B, C (GHz): 3.07415, 1.5176, 1.29101
Dipole moment mu (Debye): 4.9771
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 1023.8731
Zero-point vibrational energy (Hartree): 0.148769
Internal energy at 0 K (Hartree): -401.94448
Internal energy at 298.15 K (Hartree): -401.936701
Enthalpy at 298.15 K (Hartree): -401.935757
Free energy at 298.15 K (Hartree): -401.976434
Heat capacity at 298.15 K (cal/mol K): 30.51
Atomization energy at 0 K (kcal/mol): -1798.553118111
Atomization energy at 298.15 K (kcal/mol): -1809.6700675551
Atomization enthalpy at 298.15 K (kcal/mol): -1819.745979568
Atomization free energy at 298.15 K (kcal/mol): -1675.727016487