Molecule SMILES: CC(C#N)C1CCC1O
Rotational constants A, B, C (GHz): 2.47552, 1.24984, 0.9563
Dipole moment mu (Debye): 4.4611
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.27
LUMO energy (Hartree): 0.046
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 1282.5649
Zero-point vibrational energy (Hartree): 0.170226
Internal energy at 0 K (Hartree): -403.155183
Internal energy at 298.15 K (Hartree): -403.145539
Enthalpy at 298.15 K (Hartree): -403.144595
Free energy at 298.15 K (Hartree): -403.189916
Heat capacity at 298.15 K (cal/mol K): 35.305
Atomization energy at 0 K (kcal/mol): -1930.4285270241
Atomization energy at 298.15 K (kcal/mol): -1942.152277671
Atomization enthalpy at 298.15 K (kcal/mol): -1953.414181694
Atomization free energy at 298.15 K (kcal/mol): -1795.975311139