Molecule SMILES: O=C1C2C3NC1(C#C)C23
Rotational constants A, B, C (GHz): 2.78342, 1.76035, 1.29813
Dipole moment mu (Debye): 4.1408
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 951.9922
Zero-point vibrational energy (Hartree): 0.100252
Internal energy at 0 K (Hartree): -399.451226
Internal energy at 298.15 K (Hartree): -399.444086
Enthalpy at 298.15 K (Hartree): -399.443142
Free energy at 298.15 K (Hartree): -399.482718
Heat capacity at 298.15 K (cal/mol K): 28.066
Atomization energy at 0 K (kcal/mol): -1489.717033653
Atomization energy at 298.15 K (kcal/mol): -1497.6807503721
Atomization enthalpy at 298.15 K (kcal/mol): -1505.384678365
Atomization free energy at 298.15 K (kcal/mol): -1393.342946415