Molecule SMILES: O=C(NCC#C)C1CN1
Rotational constants A, B, C (GHz): 4.74106, 0.74688, 0.70648
Dipole moment mu (Debye): 3.1134
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1590.5985
Zero-point vibrational energy (Hartree): 0.13539
Internal energy at 0 K (Hartree): -417.97393
Internal energy at 298.15 K (Hartree): -417.964609
Enthalpy at 298.15 K (Hartree): -417.963665
Free energy at 298.15 K (Hartree): -418.009509
Heat capacity at 298.15 K (cal/mol K): 33.128
Atomization energy at 0 K (kcal/mol): -1668.429086817
Atomization energy at 298.15 K (kcal/mol): -1677.68923713
Atomization enthalpy at 298.15 K (kcal/mol): -1687.172153138
Atomization free energy at 298.15 K (kcal/mol): -1554.255079285