Molecule SMILES: C#CC12NC3C1OC23
Rotational constants A, B, C (GHz): 4.34496, 1.99066, 1.60911
Dipole moment mu (Debye): 1.3766
Isotropic polarizability alpha (Bohr^3): 65.0
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 775.6604
Zero-point vibrational energy (Hartree): 0.094574
Internal energy at 0 K (Hartree): -361.301587
Internal energy at 298.15 K (Hartree): -361.295384
Enthalpy at 298.15 K (Hartree): -361.29444
Free energy at 298.15 K (Hartree): -361.331775
Heat capacity at 298.15 K (cal/mol K): 24.494
Atomization energy at 0 K (kcal/mol): -1299.66526535
Atomization energy at 298.15 K (kcal/mol): -1307.3277777491
Atomization enthalpy at 298.15 K (kcal/mol): -1314.439337246
Atomization free energy at 298.15 K (kcal/mol): -1211.600024781