Molecule SMILES: NC(=O)C#CCC1CN1
Rotational constants A, B, C (GHz): 4.95436, 0.6045, 0.55583
Dipole moment mu (Debye): 3.0563
Isotropic polarizability alpha (Bohr^3): 79.78
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1926.5897
Zero-point vibrational energy (Hartree): 0.135156
Internal energy at 0 K (Hartree): -417.979859
Internal energy at 298.15 K (Hartree): -417.969952
Enthalpy at 298.15 K (Hartree): -417.969007
Free energy at 298.15 K (Hartree): -418.017148
Heat capacity at 298.15 K (cal/mol K): 33.839
Atomization energy at 0 K (kcal/mol): -1672.149587678
Atomization energy at 298.15 K (kcal/mol): -1681.042017717
Atomization enthalpy at 298.15 K (kcal/mol): -1690.524306216
Atomization free energy at 298.15 K (kcal/mol): -1559.048620536