Molecule SMILES: CC12CCC(C#C)C1N2
Rotational constants A, B, C (GHz): 3.72024, 1.14705, 0.99377
Dipole moment mu (Debye): 1.7463
Isotropic polarizability alpha (Bohr^3): 84.85
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0493
HOMO-LUMO gap (Hartree): 0.2927
Electronic spatial extent r2 (Bohr^2): 1247.2587
Zero-point vibrational energy (Hartree): 0.171166
Internal energy at 0 K (Hartree): -365.976699
Internal energy at 298.15 K (Hartree): -365.968005
Enthalpy at 298.15 K (Hartree): -365.967061
Free energy at 298.15 K (Hartree): -366.009698
Heat capacity at 298.15 K (cal/mol K): 34.055
Atomization energy at 0 K (kcal/mol): -1955.1040634311
Atomization energy at 298.15 K (kcal/mol): -1967.4245751371
Atomization enthalpy at 298.15 K (kcal/mol): -1978.68647916
Atomization free energy at 298.15 K (kcal/mol): -1819.8187706121