Molecule SMILES: CC1C(C)C1(C)CC#N
Rotational constants A, B, C (GHz): 2.72167, 1.03042, 0.9384
Dipole moment mu (Debye): 4.0725
Isotropic polarizability alpha (Bohr^3): 86.67
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 1385.0787
Zero-point vibrational energy (Hartree): 0.192272
Internal energy at 0 K (Hartree): -367.229455
Internal energy at 298.15 K (Hartree): -367.21885
Enthalpy at 298.15 K (Hartree): -367.217905
Free energy at 298.15 K (Hartree): -367.264922
Heat capacity at 298.15 K (cal/mol K): 38.586
Atomization energy at 0 K (kcal/mol): -2113.368108321
Atomization energy at 298.15 K (kcal/mol): -2126.2665558161
Atomization enthalpy at 298.15 K (kcal/mol): -2138.71382434
Atomization free energy at 298.15 K (kcal/mol): -1966.2605459421