Molecule SMILES: CN1CC1C#CC#C
Rotational constants A, B, C (GHz): 5.96089, 0.93415, 0.85609
Dipole moment mu (Debye): 0.8257
Isotropic polarizability alpha (Bohr^3): 86.37
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1309.4541
Zero-point vibrational energy (Hartree): 0.116809
Internal energy at 0 K (Hartree): -325.438372
Internal energy at 298.15 K (Hartree): -325.430045
Enthalpy at 298.15 K (Hartree): -325.429101
Free energy at 298.15 K (Hartree): -325.471276
Heat capacity at 298.15 K (cal/mol K): 30.265
Atomization energy at 0 K (kcal/mol): -1521.832316764
Atomization energy at 298.15 K (kcal/mol): -1529.939733044
Atomization enthalpy at 298.15 K (kcal/mol): -1538.237284551
Atomization free energy at 298.15 K (kcal/mol): -1422.356452539