Molecule SMILES: C#CC12OC3C1NC23
Rotational constants A, B, C (GHz): 4.35574, 2.01, 1.63283
Dipole moment mu (Debye): 1.4924
Isotropic polarizability alpha (Bohr^3): 65.03
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 770.9631
Zero-point vibrational energy (Hartree): 0.094548
Internal energy at 0 K (Hartree): -361.30075
Internal energy at 298.15 K (Hartree): -361.294558
Enthalpy at 298.15 K (Hartree): -361.293614
Free energy at 298.15 K (Hartree): -361.330909
Heat capacity at 298.15 K (cal/mol K): 24.483
Atomization energy at 0 K (kcal/mol): -1299.140040317
Atomization energy at 298.15 K (kcal/mol): -1306.809455315
Atomization enthalpy at 298.15 K (kcal/mol): -1313.921014812
Atomization free energy at 298.15 K (kcal/mol): -1211.056601987