Molecule SMILES: CC1(CC1)C(O)CC#N
Rotational constants A, B, C (GHz): 3.19448, 0.9129, 0.88669
Dipole moment mu (Debye): 5.1876
Isotropic polarizability alpha (Bohr^3): 79.61
HOMO energy (Hartree): -0.2807
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 1408.6333
Zero-point vibrational energy (Hartree): 0.169159
Internal energy at 0 K (Hartree): -403.151708
Internal energy at 298.15 K (Hartree): -403.141737
Enthalpy at 298.15 K (Hartree): -403.140793
Free energy at 298.15 K (Hartree): -403.186806
Heat capacity at 298.15 K (cal/mol K): 36.611
Atomization energy at 0 K (kcal/mol): -1928.2479332491
Atomization energy at 298.15 K (kcal/mol): -1939.766488453
Atomization enthalpy at 298.15 K (kcal/mol): -1951.028392476
Atomization free energy at 298.15 K (kcal/mol): -1794.023758149