Molecule SMILES: O=C(NCC1CO1)C#C
Rotational constants A, B, C (GHz): 4.31234, 0.75259, 0.66588
Dipole moment mu (Debye): 2.2787
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1616.3508
Zero-point vibrational energy (Hartree): 0.122369
Internal energy at 0 K (Hartree): -437.849325
Internal energy at 298.15 K (Hartree): -437.84006
Enthalpy at 298.15 K (Hartree): -437.839116
Free energy at 298.15 K (Hartree): -437.885077
Heat capacity at 298.15 K (cal/mol K): 32.42
Atomization energy at 0 K (kcal/mol): -1602.5092663671
Atomization energy at 298.15 K (kcal/mol): -1610.91600444
Atomization enthalpy at 298.15 K (kcal/mol): -1619.805924443
Atomization free energy at 298.15 K (kcal/mol): -1495.1813820251