Molecule SMILES: C#CCC(=O)NC(=O)N
Rotational constants A, B, C (GHz): 2.57364, 1.12122, 0.79068
Dipole moment mu (Debye): 5.8494
Isotropic polarizability alpha (Bohr^3): 69.52
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1357.1465
Zero-point vibrational energy (Hartree): 0.110601
Internal energy at 0 K (Hartree): -453.976624
Internal energy at 298.15 K (Hartree): -453.967073
Enthalpy at 298.15 K (Hartree): -453.966129
Free energy at 298.15 K (Hartree): -454.012488
Heat capacity at 298.15 K (cal/mol K): 33.693
Atomization energy at 0 K (kcal/mol): -1533.786363214
Atomization energy at 298.15 K (kcal/mol): -1541.1244534601
Atomization enthalpy at 298.15 K (kcal/mol): -1549.421377458
Atomization free energy at 298.15 K (kcal/mol): -1432.906133847