Molecule SMILES: CC(C)CC1(CC1)C#N
Rotational constants A, B, C (GHz): 2.29977, 1.09936, 0.95737
Dipole moment mu (Debye): 3.9489
Isotropic polarizability alpha (Bohr^3): 86.59
HOMO energy (Hartree): -0.2816
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1392.2549
Zero-point vibrational energy (Hartree): 0.192946
Internal energy at 0 K (Hartree): -367.229561
Internal energy at 298.15 K (Hartree): -367.219402
Enthalpy at 298.15 K (Hartree): -367.218457
Free energy at 298.15 K (Hartree): -367.264878
Heat capacity at 298.15 K (cal/mol K): 37.652
Atomization energy at 0 K (kcal/mol): -2113.4346242751
Atomization energy at 298.15 K (kcal/mol): -2126.6129407841
Atomization enthalpy at 298.15 K (kcal/mol): -2139.060209308
Atomization free energy at 298.15 K (kcal/mol): -1966.2329355461