Molecule SMILES: C#CCC(=N)NC(=O)N
Rotational constants A, B, C (GHz): 4.12912, 0.87989, 0.72964
Dipole moment mu (Debye): 2.3516
Isotropic polarizability alpha (Bohr^3): 74.55
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1469.9057
Zero-point vibrational energy (Hartree): 0.123309
Internal energy at 0 K (Hartree): -434.083508
Internal energy at 298.15 K (Hartree): -434.073928
Enthalpy at 298.15 K (Hartree): -434.072984
Free energy at 298.15 K (Hartree): -434.118725
Heat capacity at 298.15 K (cal/mol K): 34.579
Atomization energy at 0 K (kcal/mol): -1588.586096675
Atomization energy at 298.15 K (kcal/mol): -1596.7945419041
Atomization enthalpy at 298.15 K (kcal/mol): -1605.684461907
Atomization free energy at 298.15 K (kcal/mol): -1480.562304852