Molecule SMILES: C1CC(=O)C(=C1)C#N
Rotational constants A, B, C (GHz): 3.69556, 1.80211, 1.22964
Dipole moment mu (Debye): 6.3256
Isotropic polarizability alpha (Bohr^3): 67.63
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): -0.0793
HOMO-LUMO gap (Hartree): 0.1853
Electronic spatial extent r2 (Bohr^2): 913.2859
Zero-point vibrational energy (Hartree): 0.09636
Internal energy at 0 K (Hartree): -361.517562
Internal energy at 298.15 K (Hartree): -361.510642
Enthalpy at 298.15 K (Hartree): -361.509698
Free energy at 298.15 K (Hartree): -361.549155
Heat capacity at 298.15 K (cal/mol K): 24.808
Atomization energy at 0 K (kcal/mol): -1435.1915216251
Atomization energy at 298.15 K (kcal/mol): -1442.4041100711
Atomization enthalpy at 298.15 K (kcal/mol): -1449.515669568
Atomization free energy at 298.15 K (kcal/mol): -1348.007931201