Molecule SMILES: C#CCN=c1ocno1
Rotational constants A, B, C (GHz): 4.26245, 1.02259, 0.92917
Dipole moment mu (Debye): 1.7999
Isotropic polarizability alpha (Bohr^3): 66.59
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1218.2517
Zero-point vibrational energy (Hartree): 0.087737
Internal energy at 0 K (Hartree): -452.677377
Internal energy at 298.15 K (Hartree): -452.669468
Enthalpy at 298.15 K (Hartree): -452.668524
Free energy at 298.15 K (Hartree): -452.711316
Heat capacity at 298.15 K (cal/mol K): 27.944
Atomization energy at 0 K (kcal/mol): -1346.348797405
Atomization energy at 298.15 K (kcal/mol): -1352.940151941
Atomization enthalpy at 298.15 K (kcal/mol): -1360.051083929
Atomization free energy at 298.15 K (kcal/mol): -1257.631574985