Molecule SMILES: CCC(=O)NC(=NC)N
Rotational constants A, B, C (GHz): 5.06856, 0.74536, 0.65926
Dipole moment mu (Debye): 0.8039
Isotropic polarizability alpha (Bohr^3): 82.19
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1737.3859
Zero-point vibrational energy (Hartree): 0.169755
Internal energy at 0 K (Hartree): -436.523193
Internal energy at 298.15 K (Hartree): -436.512556
Enthalpy at 298.15 K (Hartree): -436.511612
Free energy at 298.15 K (Hartree): -436.559861
Heat capacity at 298.15 K (cal/mol K): 37.53
Atomization energy at 0 K (kcal/mol): -1863.807151512
Atomization energy at 298.15 K (kcal/mol): -1874.906530704
Atomization enthalpy at 298.15 K (kcal/mol): -1886.168434727
Atomization free energy at 298.15 K (kcal/mol): -1729.9519517041