Molecule SMILES: C#CC1COCC2CN12
Rotational constants A, B, C (GHz): 2.81488, 1.56135, 1.23906
Dipole moment mu (Debye): 0.8222
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0436
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1045.3527
Zero-point vibrational energy (Hartree): 0.148403
Internal energy at 0 K (Hartree): -401.87461
Internal energy at 298.15 K (Hartree): -401.866757
Enthalpy at 298.15 K (Hartree): -401.865812
Free energy at 298.15 K (Hartree): -401.906993
Heat capacity at 298.15 K (cal/mol K): 30.719
Atomization energy at 0 K (kcal/mol): -1754.7090642811
Atomization energy at 298.15 K (kcal/mol): -1765.779578059
Atomization enthalpy at 298.15 K (kcal/mol): -1775.854862563
Atomization free energy at 298.15 K (kcal/mol): -1632.152164018