Molecule SMILES: CC1CCC1C#C
Rotational constants A, B, C (GHz): 4.33012, 2.17265, 1.65982
Dipole moment mu (Debye): 0.7265
Isotropic polarizability alpha (Bohr^3): 69.87
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0494
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 793.0309
Zero-point vibrational energy (Hartree): 0.147667
Internal energy at 0 K (Hartree): -272.544323
Internal energy at 298.15 K (Hartree): -272.536852
Enthalpy at 298.15 K (Hartree): -272.535908
Free energy at 298.15 K (Hartree): -272.575539
Heat capacity at 298.15 K (cal/mol K): 28.147
Atomization energy at 0 K (kcal/mol): -1640.427125201
Atomization energy at 298.15 K (kcal/mol): -1650.8487946731
Atomization enthalpy at 298.15 K (kcal/mol): -1660.332965699
Atomization free energy at 298.15 K (kcal/mol): -1529.27080845