Molecule SMILES: CCC1COCC1C#N
Rotational constants A, B, C (GHz): 1.85026, 1.55933, 0.91348
Dipole moment mu (Debye): 3.0145
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.273
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1295.5556
Zero-point vibrational energy (Hartree): 0.17207
Internal energy at 0 K (Hartree): -403.172366
Internal energy at 298.15 K (Hartree): -403.16326
Enthalpy at 298.15 K (Hartree): -403.162316
Free energy at 298.15 K (Hartree): -403.207345
Heat capacity at 298.15 K (cal/mol K): 33.131
Atomization energy at 0 K (kcal/mol): -1941.2110141711
Atomization energy at 298.15 K (kcal/mol): -1953.27236466
Atomization enthalpy at 298.15 K (kcal/mol): -1964.534268683
Atomization free energy at 298.15 K (kcal/mol): -1806.9121655