Molecule SMILES: CC(C#C)N1CC1(C)C
Rotational constants A, B, C (GHz): 2.25513, 1.26633, 1.001
Dipole moment mu (Debye): 1.2157
Isotropic polarizability alpha (Bohr^3): 88.84
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0491
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1324.4151
Zero-point vibrational energy (Hartree): 0.190274
Internal energy at 0 K (Hartree): -367.157445
Internal energy at 298.15 K (Hartree): -367.146823
Enthalpy at 298.15 K (Hartree): -367.145879
Free energy at 298.15 K (Hartree): -367.192571
Heat capacity at 298.15 K (cal/mol K): 39.833
Atomization energy at 0 K (kcal/mol): -2068.181185231
Atomization energy at 298.15 K (kcal/mol): -2081.068965073
Atomization enthalpy at 298.15 K (kcal/mol): -2093.516861106
Atomization free energy at 298.15 K (kcal/mol): -1920.859642283