Molecule SMILES: O=C1NC2C1NC21CC1
Rotational constants A, B, C (GHz): 4.09219, 1.2247, 1.14827
Dipole moment mu (Debye): 4.4725
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1094.2312
Zero-point vibrational energy (Hartree): 0.137042
Internal energy at 0 K (Hartree): -417.973858
Internal energy at 298.15 K (Hartree): -417.966372
Enthalpy at 298.15 K (Hartree): -417.965428
Free energy at 298.15 K (Hartree): -418.005879
Heat capacity at 298.15 K (cal/mol K): 29.531
Atomization energy at 0 K (kcal/mol): -1668.383906169
Atomization energy at 298.15 K (kcal/mol): -1678.795535497
Atomization enthalpy at 298.15 K (kcal/mol): -1688.278451505
Atomization free energy at 298.15 K (kcal/mol): -1551.977221615