Molecule SMILES: C#CCC12NC3C1OC23
Rotational constants A, B, C (GHz): 3.74679, 1.22633, 1.12743
Dipole moment mu (Debye): 1.0066
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0423
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1096.4678
Zero-point vibrational energy (Hartree): 0.122871
Internal energy at 0 K (Hartree): -400.59269
Internal energy at 298.15 K (Hartree): -400.585097
Enthalpy at 298.15 K (Hartree): -400.584153
Free energy at 298.15 K (Hartree): -400.625161
Heat capacity at 298.15 K (cal/mol K): 29.413
Atomization energy at 0 K (kcal/mol): -1578.144346915
Atomization energy at 298.15 K (kcal/mol): -1587.6009075451
Atomization enthalpy at 298.15 K (kcal/mol): -1596.490827548
Atomization free energy at 298.15 K (kcal/mol): -1469.013629216