Molecule SMILES: c1nncn1CCC=O
Rotational constants A, B, C (GHz): 6.32354, 0.71078, 0.67305
Dipole moment mu (Debye): 4.2191
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1578.7423
Zero-point vibrational energy (Hartree): 0.1246
Internal energy at 0 K (Hartree): -434.081241
Internal energy at 298.15 K (Hartree): -434.072818
Enthalpy at 298.15 K (Hartree): -434.071874
Free energy at 298.15 K (Hartree): -434.116635
Heat capacity at 298.15 K (cal/mol K): 28.655
Atomization energy at 0 K (kcal/mol): -1587.163533772
Atomization energy at 298.15 K (kcal/mol): -1596.098006914
Atomization enthalpy at 298.15 K (kcal/mol): -1604.987926917
Atomization free energy at 298.15 K (kcal/mol): -1479.250811042