Molecule SMILES: CCC1(CC1(C)O)C#N
Rotational constants A, B, C (GHz): 2.12764, 1.44721, 1.02204
Dipole moment mu (Debye): 5.345
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1245.2227
Zero-point vibrational energy (Hartree): 0.168132
Internal energy at 0 K (Hartree): -403.157133
Internal energy at 298.15 K (Hartree): -403.146856
Enthalpy at 298.15 K (Hartree): -403.145912
Free energy at 298.15 K (Hartree): -403.191907
Heat capacity at 298.15 K (cal/mol K): 37.814
Atomization energy at 0 K (kcal/mol): -1931.6521695741
Atomization energy at 298.15 K (kcal/mol): -1942.9787070241
Atomization enthalpy at 298.15 K (kcal/mol): -1954.240611047
Atomization free energy at 298.15 K (kcal/mol): -1797.2246815581