Molecule SMILES: CCC(C)(C#C)N1CC1
Rotational constants A, B, C (GHz): 2.20263, 1.32641, 1.16566
Dipole moment mu (Debye): 0.704
Isotropic polarizability alpha (Bohr^3): 88.14
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0447
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 1239.9631
Zero-point vibrational energy (Hartree): 0.191119
Internal energy at 0 K (Hartree): -367.152311
Internal energy at 298.15 K (Hartree): -367.141967
Enthalpy at 298.15 K (Hartree): -367.141023
Free energy at 298.15 K (Hartree): -367.186965
Heat capacity at 298.15 K (cal/mol K): 39.131
Atomization energy at 0 K (kcal/mol): -2064.9595540251
Atomization energy at 298.15 K (kcal/mol): -2078.0217813691
Atomization enthalpy at 298.15 K (kcal/mol): -2090.469677402
Atomization free energy at 298.15 K (kcal/mol): -1917.3418268291