Molecule SMILES: C#CC1CN1C1CC1
Rotational constants A, B, C (GHz): 3.63568, 1.51263, 1.20135
Dipole moment mu (Debye): 0.8356
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1025.7219
Zero-point vibrational energy (Hartree): 0.140883
Internal energy at 0 K (Hartree): -326.641267
Internal energy at 298.15 K (Hartree): -326.633359
Enthalpy at 298.15 K (Hartree): -326.632415
Free energy at 298.15 K (Hartree): -326.673702
Heat capacity at 298.15 K (cal/mol K): 29.965
Atomization energy at 0 K (kcal/mol): -1648.8081354051
Atomization energy at 298.15 K (kcal/mol): -1658.955583444
Atomization enthalpy at 298.15 K (kcal/mol): -1668.439126961
Atomization free energy at 298.15 K (kcal/mol): -1535.667007687