Molecule SMILES: C#CC1N=CN2CCC12
Rotational constants A, B, C (GHz): 3.07968, 1.53495, 1.18877
Dipole moment mu (Debye): 2.6523
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1043.7051
Zero-point vibrational energy (Hartree): 0.137574
Internal energy at 0 K (Hartree): -380.819821
Internal energy at 298.15 K (Hartree): -380.812268
Enthalpy at 298.15 K (Hartree): -380.811324
Free energy at 298.15 K (Hartree): -380.852063
Heat capacity at 298.15 K (cal/mol K): 29.139
Atomization energy at 0 K (kcal/mol): -1708.400155099
Atomization energy at 298.15 K (kcal/mol): -1718.7703688331
Atomization enthalpy at 298.15 K (kcal/mol): -1728.253284841
Atomization free energy at 298.15 K (kcal/mol): -1592.388173706