Molecule SMILES: CCC1(CC1)C(O)C#N
Rotational constants A, B, C (GHz): 2.34467, 1.25628, 1.0452
Dipole moment mu (Debye): 3.6542
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2931
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1249.623
Zero-point vibrational energy (Hartree): 0.169433
Internal energy at 0 K (Hartree): -403.148389
Internal energy at 298.15 K (Hartree): -403.138482
Enthalpy at 298.15 K (Hartree): -403.137538
Free energy at 298.15 K (Hartree): -403.183442
Heat capacity at 298.15 K (cal/mol K): 36.427
Atomization energy at 0 K (kcal/mol): -1926.1652308781
Atomization energy at 298.15 K (kcal/mol): -1937.7239466581
Atomization enthalpy at 298.15 K (kcal/mol): -1948.985850681
Atomization free energy at 298.15 K (kcal/mol): -1791.9128178731