Molecule SMILES: CC(C)C1(O)CC1C#N
Rotational constants A, B, C (GHz): 2.22169, 1.29835, 1.06592
Dipole moment mu (Debye): 3.2537
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2951
Electronic spatial extent r2 (Bohr^2): 1235.6989
Zero-point vibrational energy (Hartree): 0.168804
Internal energy at 0 K (Hartree): -403.159665
Internal energy at 298.15 K (Hartree): -403.149708
Enthalpy at 298.15 K (Hartree): -403.148764
Free energy at 298.15 K (Hartree): -403.194174
Heat capacity at 298.15 K (cal/mol K): 37.144
Atomization energy at 0 K (kcal/mol): -1933.2410223621
Atomization energy at 298.15 K (kcal/mol): -1944.768362692
Atomization enthalpy at 298.15 K (kcal/mol): -1956.030266715
Atomization free energy at 298.15 K (kcal/mol): -1798.647244461