Molecule SMILES: CC1C(C#C)N1C1CC1
Rotational constants A, B, C (GHz): 2.32109, 1.315, 1.04129
Dipole moment mu (Debye): 1.0456
Isotropic polarizability alpha (Bohr^3): 86.81
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1250.7637
Zero-point vibrational energy (Hartree): 0.16868
Internal energy at 0 K (Hartree): -365.932865
Internal energy at 298.15 K (Hartree): -365.923378
Enthalpy at 298.15 K (Hartree): -365.922433
Free energy at 298.15 K (Hartree): -365.967379
Heat capacity at 298.15 K (cal/mol K): 35.675
Atomization energy at 0 K (kcal/mol): -1927.597833925
Atomization energy at 298.15 K (kcal/mol): -1939.4207309941
Atomization enthalpy at 298.15 K (kcal/mol): -1950.682007508
Atomization free energy at 298.15 K (kcal/mol): -1793.2632172411