Molecule SMILES: CC(C#N)C1CC1CO
Rotational constants A, B, C (GHz): 2.44023, 1.02748, 0.79919
Dipole moment mu (Debye): 2.9424
Isotropic polarizability alpha (Bohr^3): 79.81
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 1460.7986
Zero-point vibrational energy (Hartree): 0.16964
Internal energy at 0 K (Hartree): -403.146041
Internal energy at 298.15 K (Hartree): -403.135912
Enthalpy at 298.15 K (Hartree): -403.134968
Free energy at 298.15 K (Hartree): -403.18187
Heat capacity at 298.15 K (cal/mol K): 36.189
Atomization energy at 0 K (kcal/mol): -1924.6918397461
Atomization energy at 298.15 K (kcal/mol): -1936.1112485281
Atomization enthalpy at 298.15 K (kcal/mol): -1947.373152551
Atomization free energy at 298.15 K (kcal/mol): -1790.926373725