Molecule SMILES: NC(=O)CCC(O)C#C
Rotational constants A, B, C (GHz): 3.90321, 0.68704, 0.63893
Dipole moment mu (Debye): 2.3968
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1727.8576
Zero-point vibrational energy (Hartree): 0.14457
Internal energy at 0 K (Hartree): -439.082111
Internal energy at 298.15 K (Hartree): -439.071501
Enthalpy at 298.15 K (Hartree): -439.070557
Free energy at 298.15 K (Hartree): -439.119091
Heat capacity at 298.15 K (cal/mol K): 37.42
Atomization energy at 0 K (kcal/mol): -1748.241956527
Atomization energy at 298.15 K (kcal/mol): -1757.5818004831
Atomization enthalpy at 298.15 K (kcal/mol): -1767.657712496
Atomization free energy at 298.15 K (kcal/mol): -1628.313691465