Molecule SMILES: O=C1C2NC2C1N1CC1
Rotational constants A, B, C (GHz): 2.84407, 1.46436, 1.16959
Dipole moment mu (Debye): 4.6057
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 1073.774
Zero-point vibrational energy (Hartree): 0.135959
Internal energy at 0 K (Hartree): -417.927186
Internal energy at 298.15 K (Hartree): -417.919394
Enthalpy at 298.15 K (Hartree): -417.91845
Free energy at 298.15 K (Hartree): -417.960127
Heat capacity at 298.15 K (cal/mol K): 29.446
Atomization energy at 0 K (kcal/mol): -1639.096806121
Atomization energy at 298.15 K (kcal/mol): -1649.316417695
Atomization enthalpy at 298.15 K (kcal/mol): -1658.799333703
Atomization free energy at 298.15 K (kcal/mol): -1523.267429847