Molecule SMILES: CC(C#C)N1C(C)C1C
Rotational constants A, B, C (GHz): 2.26554, 1.32511, 0.97227
Dipole moment mu (Debye): 1.5139
Isotropic polarizability alpha (Bohr^3): 88.72
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1314.7202
Zero-point vibrational energy (Hartree): 0.1907
Internal energy at 0 K (Hartree): -367.150872
Internal energy at 298.15 K (Hartree): -367.140155
Enthalpy at 298.15 K (Hartree): -367.139211
Free energy at 298.15 K (Hartree): -367.186306
Heat capacity at 298.15 K (cal/mol K): 39.59
Atomization energy at 0 K (kcal/mol): -2064.056568574
Atomization energy at 298.15 K (kcal/mol): -2076.884735061
Atomization enthalpy at 298.15 K (kcal/mol): -2089.332631094
Atomization free energy at 298.15 K (kcal/mol): -1916.9282983981