Molecule SMILES: CC1CC1(O)CC#N
Rotational constants A, B, C (GHz): 5.03442, 1.18985, 1.13178
Dipole moment mu (Debye): 3.2135
Isotropic polarizability alpha (Bohr^3): 69.03
HOMO energy (Hartree): -0.2714
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 1089.7298
Zero-point vibrational energy (Hartree): 0.140545
Internal energy at 0 K (Hartree): -363.867718
Internal energy at 298.15 K (Hartree): -363.859029
Enthalpy at 298.15 K (Hartree): -363.858085
Free energy at 298.15 K (Hartree): -363.900884
Heat capacity at 298.15 K (cal/mol K): 31.69
Atomization energy at 0 K (kcal/mol): -1654.2323232011
Atomization energy at 298.15 K (kcal/mol): -1663.8890592021
Atomization enthalpy at 298.15 K (kcal/mol): -1673.372602719
Atomization free energy at 298.15 K (kcal/mol): -1541.2938808901