Molecule SMILES: CC1C2N1C1CC21C#C
Rotational constants A, B, C (GHz): 3.99652, 1.12588, 0.99829
Dipole moment mu (Debye): 1.244
Isotropic polarizability alpha (Bohr^3): 84.54
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1231.0653
Zero-point vibrational energy (Hartree): 0.14599
Internal energy at 0 K (Hartree): -364.695082
Internal energy at 298.15 K (Hartree): -364.686777
Enthalpy at 298.15 K (Hartree): -364.685833
Free energy at 298.15 K (Hartree): -364.727491
Heat capacity at 298.15 K (cal/mol K): 32.839
Atomization energy at 0 K (kcal/mol): -1778.729481292
Atomization energy at 298.15 K (kcal/mol): -1789.5169885111
Atomization enthalpy at 298.15 K (kcal/mol): -1799.592900524
Atomization free energy at 298.15 K (kcal/mol): -1656.444919935