Molecule SMILES: CCC(=O)N(C=N)C=N
Rotational constants A, B, C (GHz): 2.5979, 1.20607, 0.83195
Dipole moment mu (Debye): 1.0722
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1362.7286
Zero-point vibrational energy (Hartree): 0.146948
Internal energy at 0 K (Hartree): -435.303123
Internal energy at 298.15 K (Hartree): -435.293431
Enthalpy at 298.15 K (Hartree): -435.292487
Free energy at 298.15 K (Hartree): -435.338632
Heat capacity at 298.15 K (cal/mol K): 34.103
Atomization energy at 0 K (kcal/mol): -1726.0538657961
Atomization energy at 298.15 K (kcal/mol): -1735.969135505
Atomization enthalpy at 298.15 K (kcal/mol): -1746.045047518
Atomization free energy at 298.15 K (kcal/mol): -1604.8423448291