Molecule SMILES: CC(C)C(C#C)N1CC1
Rotational constants A, B, C (GHz): 2.05923, 1.31147, 0.99644
Dipole moment mu (Debye): 1.2059
Isotropic polarizability alpha (Bohr^3): 88.62
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.045
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 1330.5973
Zero-point vibrational energy (Hartree): 0.191306
Internal energy at 0 K (Hartree): -367.150122
Internal energy at 298.15 K (Hartree): -367.139762
Enthalpy at 298.15 K (Hartree): -367.138817
Free energy at 298.15 K (Hartree): -367.18528
Heat capacity at 298.15 K (cal/mol K): 38.572
Atomization energy at 0 K (kcal/mol): -2063.5859368241
Atomization energy at 298.15 K (kcal/mol): -2076.6381240241
Atomization enthalpy at 298.15 K (kcal/mol): -2089.085392548
Atomization free energy at 298.15 K (kcal/mol): -1916.2844741641