Molecule SMILES: CC1COCCC1C#N
Rotational constants A, B, C (GHz): 2.0442, 1.63631, 1.17577
Dipole moment mu (Debye): 3.1455
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 1134.7536
Zero-point vibrational energy (Hartree): 0.172626
Internal energy at 0 K (Hartree): -403.179874
Internal energy at 298.15 K (Hartree): -403.171272
Enthalpy at 298.15 K (Hartree): -403.170327
Free energy at 298.15 K (Hartree): -403.2129
Heat capacity at 298.15 K (cal/mol K): 32.804
Atomization energy at 0 K (kcal/mol): -1945.9223517431
Atomization energy at 298.15 K (kcal/mol): -1958.299966768
Atomization enthalpy at 298.15 K (kcal/mol): -1969.561243282
Atomization free energy at 298.15 K (kcal/mol): -1810.397977995