Molecule SMILES: CC#CC1CC1N1CC1
Rotational constants A, B, C (GHz): 2.41995, 1.15133, 0.88126
Dipole moment mu (Debye): 1.1806
Isotropic polarizability alpha (Bohr^3): 89.5
HOMO energy (Hartree): -0.2055
LUMO energy (Hartree): 0.0499
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1391.4671
Zero-point vibrational energy (Hartree): 0.169694
Internal energy at 0 K (Hartree): -365.935778
Internal energy at 298.15 K (Hartree): -365.926129
Enthalpy at 298.15 K (Hartree): -365.925185
Free energy at 298.15 K (Hartree): -365.971523
Heat capacity at 298.15 K (cal/mol K): 34.809
Atomization energy at 0 K (kcal/mol): -1929.4257676421
Atomization energy at 298.15 K (kcal/mol): -1941.1470082531
Atomization enthalpy at 298.15 K (kcal/mol): -1952.408912276
Atomization free energy at 298.15 K (kcal/mol): -1795.8636145371