Molecule SMILES: O=C1NC2CC2N1
Rotational constants A, B, C (GHz): 6.26752, 2.55039, 2.12706
Dipole moment mu (Debye): 3.9101
Isotropic polarizability alpha (Bohr^3): 53.04
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0508
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 610.7757
Zero-point vibrational energy (Hartree): 0.104649
Internal energy at 0 K (Hartree): -340.664551
Internal energy at 298.15 K (Hartree): -340.658986
Enthalpy at 298.15 K (Hartree): -340.658041
Free energy at 298.15 K (Hartree): -340.693637
Heat capacity at 298.15 K (cal/mol K): 21.826
Atomization energy at 0 K (kcal/mol): -1282.329701716
Atomization energy at 298.15 K (kcal/mol): -1290.391309839
Atomization enthalpy at 298.15 K (kcal/mol): -1297.502869336
Atomization free energy at 298.15 K (kcal/mol): -1195.706476829