Molecule SMILES: CC(C)N1CC1C#C
Rotational constants A, B, C (GHz): 3.25648, 1.49211, 1.26586
Dipole moment mu (Debye): 0.8618
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1050.8899
Zero-point vibrational energy (Hartree): 0.163104
Internal energy at 0 K (Hartree): -327.8622
Internal energy at 298.15 K (Hartree): -327.853253
Enthalpy at 298.15 K (Hartree): -327.852308
Free energy at 298.15 K (Hartree): -327.895484
Heat capacity at 298.15 K (cal/mol K): 33.695
Atomization energy at 0 K (kcal/mol): -1787.102961388
Atomization energy at 298.15 K (kcal/mol): -1798.375533064
Atomization enthalpy at 298.15 K (kcal/mol): -1809.044441082
Atomization free energy at 298.15 K (kcal/mol): -1661.123627039