Molecule SMILES: CC1(CO)CC(C1)C#N
Rotational constants A, B, C (GHz): 2.59316, 1.18947, 0.9719
Dipole moment mu (Debye): 3.2848
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 1271.6425
Zero-point vibrational energy (Hartree): 0.170098
Internal energy at 0 K (Hartree): -403.154831
Internal energy at 298.15 K (Hartree): -403.145247
Enthalpy at 298.15 K (Hartree): -403.144303
Free energy at 298.15 K (Hartree): -403.189304
Heat capacity at 298.15 K (cal/mol K): 35.498
Atomization energy at 0 K (kcal/mol): -1930.2076438561
Atomization energy at 298.15 K (kcal/mol): -1941.969045043
Atomization enthalpy at 298.15 K (kcal/mol): -1953.230949066
Atomization free energy at 298.15 K (kcal/mol): -1795.591275631