Molecule SMILES: CCC1C(C)OC1C#N
Rotational constants A, B, C (GHz): 1.85543, 1.52955, 1.07432
Dipole moment mu (Debye): 4.2114
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1231.9563
Zero-point vibrational energy (Hartree): 0.169801
Internal energy at 0 K (Hartree): -403.151868
Internal energy at 298.15 K (Hartree): -403.142172
Enthalpy at 298.15 K (Hartree): -403.141228
Free energy at 298.15 K (Hartree): -403.187105
Heat capacity at 298.15 K (cal/mol K): 34.902
Atomization energy at 0 K (kcal/mol): -1928.348334689
Atomization energy at 298.15 K (kcal/mol): -1940.0394548681
Atomization enthalpy at 298.15 K (kcal/mol): -1951.301358891
Atomization free energy at 298.15 K (kcal/mol): -1794.21138334