Molecule SMILES: CC1C(C)C1C#N
Rotational constants A, B, C (GHz): 3.38022, 2.32761, 1.90826
Dipole moment mu (Debye): 4.1687
Isotropic polarizability alpha (Bohr^3): 65.07
HOMO energy (Hartree): -0.2805
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 757.0309
Zero-point vibrational energy (Hartree): 0.136342
Internal energy at 0 K (Hartree): -288.654312
Internal energy at 298.15 K (Hartree): -288.646579
Enthalpy at 298.15 K (Hartree): -288.645635
Free energy at 298.15 K (Hartree): -288.685936
Heat capacity at 298.15 K (cal/mol K): 27.653
Atomization energy at 0 K (kcal/mol): -1560.842041258
Atomization energy at 298.15 K (kcal/mol): -1570.210123119
Atomization enthalpy at 298.15 K (kcal/mol): -1579.10129814
Atomization free energy at 298.15 K (kcal/mol): -1456.3191221461