Molecule SMILES: COCC1CC1CC#N
Rotational constants A, B, C (GHz): 4.71053, 0.63591, 0.60077
Dipole moment mu (Debye): 4.1505
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1851.2538
Zero-point vibrational energy (Hartree): 0.169592
Internal energy at 0 K (Hartree): -403.136597
Internal energy at 298.15 K (Hartree): -403.12654
Enthalpy at 298.15 K (Hartree): -403.125596
Free energy at 298.15 K (Hartree): -403.173043
Heat capacity at 298.15 K (cal/mol K): 34.993
Atomization energy at 0 K (kcal/mol): -1918.7656447501
Atomization energy at 298.15 K (kcal/mol): -1930.2302341801
Atomization enthalpy at 298.15 K (kcal/mol): -1941.492138203
Atomization free energy at 298.15 K (kcal/mol): -1785.3873517821