Molecule SMILES: CN1C(C#C)C1C1CC1
Rotational constants A, B, C (GHz): 2.42856, 1.23391, 1.01562
Dipole moment mu (Debye): 1.2162
Isotropic polarizability alpha (Bohr^3): 86.56
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1273.9436
Zero-point vibrational energy (Hartree): 0.169103
Internal energy at 0 K (Hartree): -365.929413
Internal energy at 298.15 K (Hartree): -365.919936
Enthalpy at 298.15 K (Hartree): -365.918991
Free energy at 298.15 K (Hartree): -365.9639
Heat capacity at 298.15 K (cal/mol K): 35.483
Atomization energy at 0 K (kcal/mol): -1925.431672857
Atomization energy at 298.15 K (kcal/mol): -1937.2608450161
Atomization enthalpy at 298.15 K (kcal/mol): -1948.52212153
Atomization free energy at 298.15 K (kcal/mol): -1791.08011343