Molecule SMILES: O=C(NCC#C)C1CO1
Rotational constants A, B, C (GHz): 2.87594, 0.96304, 0.79957
Dipole moment mu (Debye): 2.2781
Isotropic polarizability alpha (Bohr^3): 71.98
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1413.8754
Zero-point vibrational energy (Hartree): 0.122421
Internal energy at 0 K (Hartree): -437.85199
Internal energy at 298.15 K (Hartree): -437.842815
Enthalpy at 298.15 K (Hartree): -437.84187
Free energy at 298.15 K (Hartree): -437.887394
Heat capacity at 298.15 K (cal/mol K): 32.388
Atomization energy at 0 K (kcal/mol): -1604.181577852
Atomization energy at 298.15 K (kcal/mol): -1612.644791735
Atomization enthalpy at 298.15 K (kcal/mol): -1621.534084229
Atomization free energy at 298.15 K (kcal/mol): -1496.635320378