Molecule SMILES: CC#CC(C)N1CC1C
Rotational constants A, B, C (GHz): 1.98382, 1.16589, 0.87109
Dipole moment mu (Debye): 1.5737
Isotropic polarizability alpha (Bohr^3): 91.85
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0516
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1474.768
Zero-point vibrational energy (Hartree): 0.191303
Internal energy at 0 K (Hartree): -367.161655
Internal energy at 298.15 K (Hartree): -367.150663
Enthalpy at 298.15 K (Hartree): -367.149719
Free energy at 298.15 K (Hartree): -367.199626
Heat capacity at 298.15 K (cal/mol K): 38.852
Atomization energy at 0 K (kcal/mol): -2070.822998121
Atomization energy at 298.15 K (kcal/mol): -2083.4785996331
Atomization enthalpy at 298.15 K (kcal/mol): -2095.926495666
Atomization free energy at 298.15 K (kcal/mol): -1925.2867182781