Molecule SMILES: CC1(C)CC1(CO)C#N
Rotational constants A, B, C (GHz): 2.12788, 1.43092, 1.01037
Dipole moment mu (Debye): 3.6311
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.2757
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1244.2874
Zero-point vibrational energy (Hartree): 0.168862
Internal energy at 0 K (Hartree): -403.155334
Internal energy at 298.15 K (Hartree): -403.145142
Enthalpy at 298.15 K (Hartree): -403.144198
Free energy at 298.15 K (Hartree): -403.190173
Heat capacity at 298.15 K (cal/mol K): 37.38
Atomization energy at 0 K (kcal/mol): -1930.523280883
Atomization energy at 298.15 K (kcal/mol): -1941.9031565981
Atomization enthalpy at 298.15 K (kcal/mol): -1953.165060621
Atomization free energy at 298.15 K (kcal/mol): -1796.1365809521