Molecule SMILES: O=C1NCC1OCC#C
Rotational constants A, B, C (GHz): 3.8711, 0.8824, 0.76633
Dipole moment mu (Debye): 2.8009
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1440.9766
Zero-point vibrational energy (Hartree): 0.122334
Internal energy at 0 K (Hartree): -437.847869
Internal energy at 298.15 K (Hartree): -437.838798
Enthalpy at 298.15 K (Hartree): -437.837854
Free energy at 298.15 K (Hartree): -437.882756
Heat capacity at 298.15 K (cal/mol K): 32.001
Atomization energy at 0 K (kcal/mol): -1601.595613263
Atomization energy at 298.15 K (kcal/mol): -1610.124088082
Atomization enthalpy at 298.15 K (kcal/mol): -1619.014008085
Atomization free energy at 298.15 K (kcal/mol): -1493.724933636