Molecule SMILES: COC(C#C)C1NC1C
Rotational constants A, B, C (GHz): 2.43722, 1.23864, 0.90158
Dipole moment mu (Debye): 1.7838
Isotropic polarizability alpha (Bohr^3): 82.55
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1341.8173
Zero-point vibrational energy (Hartree): 0.168142
Internal energy at 0 K (Hartree): -403.068298
Internal energy at 298.15 K (Hartree): -403.058043
Enthalpy at 298.15 K (Hartree): -403.057099
Free energy at 298.15 K (Hartree): -403.103975
Heat capacity at 298.15 K (cal/mol K): 36.896
Atomization energy at 0 K (kcal/mol): -1875.9074075591
Atomization energy at 298.15 K (kcal/mol): -1887.2477502071
Atomization enthalpy at 298.15 K (kcal/mol): -1898.50965423
Atomization free energy at 298.15 K (kcal/mol): -1742.0465601701