Molecule SMILES: CCCC(C#C)N1CC1
Rotational constants A, B, C (GHz): 2.06172, 1.12585, 0.76265
Dipole moment mu (Debye): 1.184
Isotropic polarizability alpha (Bohr^3): 89.37
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0469
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 1549.0965
Zero-point vibrational energy (Hartree): 0.191776
Internal energy at 0 K (Hartree): -367.147501
Internal energy at 298.15 K (Hartree): -367.137147
Enthalpy at 298.15 K (Hartree): -367.136203
Free energy at 298.15 K (Hartree): -367.18323
Heat capacity at 298.15 K (cal/mol K): 37.977
Atomization energy at 0 K (kcal/mol): -2061.941235735
Atomization energy at 298.15 K (kcal/mol): -2074.9971879891
Atomization enthalpy at 298.15 K (kcal/mol): -2087.445084022
Atomization free energy at 298.15 K (kcal/mol): -1914.9980807141