Molecule SMILES: CC1(CCC1C#N)C#C
Rotational constants A, B, C (GHz): 2.29093, 1.33999, 1.11549
Dipole moment mu (Debye): 3.9015
Isotropic polarizability alpha (Bohr^3): 82.71
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 1173.5626
Zero-point vibrational energy (Hartree): 0.146238
Internal energy at 0 K (Hartree): -364.789699
Internal energy at 298.15 K (Hartree): -364.780546
Enthalpy at 298.15 K (Hartree): -364.779602
Free energy at 298.15 K (Hartree): -364.8234
Heat capacity at 298.15 K (cal/mol K): 34.342
Atomization energy at 0 K (kcal/mol): -1838.102500345
Atomization energy at 298.15 K (kcal/mol): -1848.3578799321
Atomization enthalpy at 298.15 K (kcal/mol): -1858.433791945
Atomization free energy at 298.15 K (kcal/mol): -1716.6286806161