Molecule SMILES: O=C1NCCC2NC12
Rotational constants A, B, C (GHz): 3.14437, 2.33287, 1.47919
Dipole moment mu (Debye): 4.1441
Isotropic polarizability alpha (Bohr^3): 64.76
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 836.9218
Zero-point vibrational energy (Hartree): 0.134159
Internal energy at 0 K (Hartree): -379.935387
Internal energy at 298.15 K (Hartree): -379.928705
Enthalpy at 298.15 K (Hartree): -379.927761
Free energy at 298.15 K (Hartree): -379.966312
Heat capacity at 298.15 K (cal/mol K): 25.815
Atomization energy at 0 K (kcal/mol): -1548.091058378
Atomization energy at 298.15 K (kcal/mol): -1558.118024689
Atomization enthalpy at 298.15 K (kcal/mol): -1567.008572201
Atomization free energy at 298.15 K (kcal/mol): -1440.1237423651