Molecule SMILES: C#CC1CCC1
Rotational constants A, B, C (GHz): 9.7394, 2.33341, 2.0649
Dipole moment mu (Debye): 0.7819
Isotropic polarizability alpha (Bohr^3): 59.52
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0501
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 624.2663
Zero-point vibrational energy (Hartree): 0.119752
Internal energy at 0 K (Hartree): -233.25376
Internal energy at 298.15 K (Hartree): -233.247695
Enthalpy at 298.15 K (Hartree): -233.24675
Free energy at 298.15 K (Hartree): -233.283102
Heat capacity at 298.15 K (cal/mol K): 22.582
Atomization energy at 0 K (kcal/mol): -1362.286898496
Atomization energy at 298.15 K (kcal/mol): -1370.924559881
Atomization enthalpy at 298.15 K (kcal/mol): -1378.629742892
Atomization free energy at 298.15 K (kcal/mol): -1272.452710056