Molecule SMILES: CC1C2CC1(N2)C#N
Rotational constants A, B, C (GHz): 3.15381, 1.90944, 1.48247
Dipole moment mu (Debye): 4.4624
Isotropic polarizability alpha (Bohr^3): 70.3
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 884.9351
Zero-point vibrational energy (Hartree): 0.13187
Internal energy at 0 K (Hartree): -342.72828
Internal energy at 298.15 K (Hartree): -342.721167
Enthalpy at 298.15 K (Hartree): -342.720223
Free energy at 298.15 K (Hartree): -342.759527
Heat capacity at 298.15 K (cal/mol K): 27.137
Atomization energy at 0 K (kcal/mol): -1554.805404678
Atomization energy at 298.15 K (kcal/mol): -1564.562542119
Atomization enthalpy at 298.15 K (kcal/mol): -1573.453089631
Atomization free energy at 298.15 K (kcal/mol): -1447.2961702351