Molecule SMILES: CCC1NC(=O)NC1=O
Rotational constants A, B, C (GHz): 2.39383, 1.36634, 0.90968
Dipole moment mu (Debye): 2.5667
Isotropic polarizability alpha (Bohr^3): 70.07
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1252.1958
Zero-point vibrational energy (Hartree): 0.136965
Internal energy at 0 K (Hartree): -455.243925
Internal energy at 298.15 K (Hartree): -455.235265
Enthalpy at 298.15 K (Hartree): -455.23432
Free energy at 298.15 K (Hartree): -455.277731
Heat capacity at 298.15 K (cal/mol K): 31.632
Atomization energy at 0 K (kcal/mol): -1701.177526509
Atomization energy at 298.15 K (kcal/mol): -1710.8518327621
Atomization enthalpy at 298.15 K (kcal/mol): -1720.3341212611
Atomization free energy at 298.15 K (kcal/mol): -1585.634921848