Molecule SMILES: CC(C#C)C(C)N1CC1
Rotational constants A, B, C (GHz): 2.82807, 0.98452, 0.95129
Dipole moment mu (Debye): 1.0441
Isotropic polarizability alpha (Bohr^3): 88.81
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0581
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 1397.8143
Zero-point vibrational energy (Hartree): 0.191678
Internal energy at 0 K (Hartree): -367.152729
Internal energy at 298.15 K (Hartree): -367.142464
Enthalpy at 298.15 K (Hartree): -367.14152
Free energy at 298.15 K (Hartree): -367.187662
Heat capacity at 298.15 K (cal/mol K): 38.508
Atomization energy at 0 K (kcal/mol): -2065.2218527871
Atomization energy at 298.15 K (kcal/mol): -2078.3336533421
Atomization enthalpy at 298.15 K (kcal/mol): -2090.781549375
Atomization free energy at 298.15 K (kcal/mol): -1917.7792006021