Molecule SMILES: CC1C(C)C1(CO)C#N
Rotational constants A, B, C (GHz): 1.91693, 1.35544, 1.11934
Dipole moment mu (Debye): 3.6741
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.2762
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 1238.5615
Zero-point vibrational energy (Hartree): 0.169257
Internal energy at 0 K (Hartree): -403.152842
Internal energy at 298.15 K (Hartree): -403.142478
Enthalpy at 298.15 K (Hartree): -403.141534
Free energy at 298.15 K (Hartree): -403.188185
Heat capacity at 298.15 K (cal/mol K): 37.139
Atomization energy at 0 K (kcal/mol): -1928.9595284551
Atomization energy at 298.15 K (kcal/mol): -1940.2314726221
Atomization enthalpy at 298.15 K (kcal/mol): -1951.493376645
Atomization free energy at 298.15 K (kcal/mol): -1794.88909306