Molecule SMILES: C#CCC1OCC2NC12
Rotational constants A, B, C (GHz): 4.16202, 1.06361, 0.92712
Dipole moment mu (Debye): 3.3974
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 1264.1223
Zero-point vibrational energy (Hartree): 0.147761
Internal energy at 0 K (Hartree): -401.88811
Internal energy at 298.15 K (Hartree): -401.87989
Enthalpy at 298.15 K (Hartree): -401.878946
Free energy at 298.15 K (Hartree): -401.921275
Heat capacity at 298.15 K (cal/mol K): 31.332
Atomization energy at 0 K (kcal/mol): -1763.180435781
Atomization energy at 298.15 K (kcal/mol): -1774.020653756
Atomization enthalpy at 298.15 K (kcal/mol): -1784.096565769
Atomization free energy at 298.15 K (kcal/mol): -1641.114247556