Molecule SMILES: OC1C2N3CC2(C#C)C13
Rotational constants A, B, C (GHz): 3.302, 1.39066, 1.10976
Dipole moment mu (Debye): 1.7354
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 1076.6585
Zero-point vibrational energy (Hartree): 0.123739
Internal energy at 0 K (Hartree): -400.609174
Internal energy at 298.15 K (Hartree): -400.60173
Enthalpy at 298.15 K (Hartree): -400.600786
Free energy at 298.15 K (Hartree): -400.640925
Heat capacity at 298.15 K (cal/mol K): 29.681
Atomization energy at 0 K (kcal/mol): -1588.488205271
Atomization energy at 298.15 K (kcal/mol): -1598.038264742
Atomization enthalpy at 298.15 K (kcal/mol): -1606.928184745
Atomization free energy at 298.15 K (kcal/mol): -1478.905681092