Molecule SMILES: N#CC1CC=CCC=C1
Rotational constants A, B, C (GHz): 2.30053, 1.48554, 1.25728
Dipole moment mu (Debye): 4.1168
Isotropic polarizability alpha (Bohr^3): 82.48
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1097.1845
Zero-point vibrational energy (Hartree): 0.149547
Internal energy at 0 K (Hartree): -364.832694
Internal energy at 298.15 K (Hartree): -364.824516
Enthalpy at 298.15 K (Hartree): -364.823571
Free energy at 298.15 K (Hartree): -364.866208
Heat capacity at 298.15 K (cal/mol K): 30.67
Atomization energy at 0 K (kcal/mol): -1865.0822498
Atomization energy at 298.15 K (kcal/mol): -1875.9494506621
Atomization enthalpy at 298.15 K (kcal/mol): -1886.024735166
Atomization free energy at 298.15 K (kcal/mol): -1743.491085888