Molecule SMILES: NC(=O)C(CCO)C#C
Rotational constants A, B, C (GHz): 2.27483, 1.05975, 0.75684
Dipole moment mu (Debye): 3.5501
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1463.1625
Zero-point vibrational energy (Hartree): 0.145121
Internal energy at 0 K (Hartree): -439.079113
Internal energy at 298.15 K (Hartree): -439.0687
Enthalpy at 298.15 K (Hartree): -439.067756
Free energy at 298.15 K (Hartree): -439.115589
Heat capacity at 298.15 K (cal/mol K): 37.186
Atomization energy at 0 K (kcal/mol): -1746.3606845451
Atomization energy at 298.15 K (kcal/mol): -1755.824147774
Atomization enthalpy at 298.15 K (kcal/mol): -1765.900059787
Atomization free energy at 298.15 K (kcal/mol): -1626.116154947