Molecule SMILES: CCC(CC#C)N1CC1
Rotational constants A, B, C (GHz): 2.39154, 1.16845, 0.84376
Dipole moment mu (Debye): 0.9267
Isotropic polarizability alpha (Bohr^3): 88.46
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0524
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1423.4641
Zero-point vibrational energy (Hartree): 0.191985
Internal energy at 0 K (Hartree): -367.149891
Internal energy at 298.15 K (Hartree): -367.139691
Enthalpy at 298.15 K (Hartree): -367.138746
Free energy at 298.15 K (Hartree): -367.185193
Heat capacity at 298.15 K (cal/mol K): 37.962
Atomization energy at 0 K (kcal/mol): -2063.4409822451
Atomization energy at 298.15 K (kcal/mol): -2076.5935708851
Atomization enthalpy at 298.15 K (kcal/mol): -2089.040839409
Atomization free energy at 298.15 K (kcal/mol): -1916.2298808811