Molecule SMILES: CCC(=O)NC(=N)N
Rotational constants A, B, C (GHz): 5.34288, 1.1066, 0.92998
Dipole moment mu (Debye): 0.7294
Isotropic polarizability alpha (Bohr^3): 68.76
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1234.4373
Zero-point vibrational energy (Hartree): 0.142265
Internal energy at 0 K (Hartree): -397.240259
Internal energy at 298.15 K (Hartree): -397.231256
Enthalpy at 298.15 K (Hartree): -397.230312
Free energy at 298.15 K (Hartree): -397.274946
Heat capacity at 298.15 K (cal/mol K): 32.114
Atomization energy at 0 K (kcal/mol): -1590.454190968
Atomization energy at 298.15 K (kcal/mol): -1599.912634125
Atomization enthalpy at 298.15 K (kcal/mol): -1609.3961776421
Atomization free energy at 298.15 K (kcal/mol): -1477.853976008