Molecule SMILES: CC1(C#C)C2CCCN12
Rotational constants A, B, C (GHz): 3.52882, 1.1782, 1.1549
Dipole moment mu (Debye): 2.0306
Isotropic polarizability alpha (Bohr^3): 85.6
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0477
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1174.7022
Zero-point vibrational energy (Hartree): 0.170704
Internal energy at 0 K (Hartree): -365.962721
Internal energy at 298.15 K (Hartree): -365.95385
Enthalpy at 298.15 K (Hartree): -365.952905
Free energy at 298.15 K (Hartree): -365.995937
Heat capacity at 298.15 K (cal/mol K): 34.112
Atomization energy at 0 K (kcal/mol): -1946.332742629
Atomization energy at 298.15 K (kcal/mol): -1958.5421852421
Atomization enthalpy at 298.15 K (kcal/mol): -1969.803461756
Atomization free energy at 298.15 K (kcal/mol): -1811.1836192631