Molecule SMILES: C#CC1COCC2NC12
Rotational constants A, B, C (GHz): 2.78485, 1.51433, 1.20122
Dipole moment mu (Debye): 2.9128
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0524
HOMO-LUMO gap (Hartree): 0.296
Electronic spatial extent r2 (Bohr^2): 1069.7382
Zero-point vibrational energy (Hartree): 0.148947
Internal energy at 0 K (Hartree): -401.883014
Internal energy at 298.15 K (Hartree): -401.875147
Enthalpy at 298.15 K (Hartree): -401.874203
Free energy at 298.15 K (Hartree): -401.915436
Heat capacity at 298.15 K (cal/mol K): 30.753
Atomization energy at 0 K (kcal/mol): -1759.9826499171
Atomization energy at 298.15 K (kcal/mol): -1771.0443785691
Atomization enthalpy at 298.15 K (kcal/mol): -1781.120290582
Atomization free energy at 298.15 K (kcal/mol): -1637.450222505