Molecule SMILES: O=C1NC2CC(C2)N1
Rotational constants A, B, C (GHz): 4.24166, 2.01646, 1.73668
Dipole moment mu (Debye): 4.173
Isotropic polarizability alpha (Bohr^3): 63.92
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0518
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 779.2226
Zero-point vibrational energy (Hartree): 0.13425
Internal energy at 0 K (Hartree): -379.95253
Internal energy at 298.15 K (Hartree): -379.946242
Enthalpy at 298.15 K (Hartree): -379.945298
Free energy at 298.15 K (Hartree): -379.982601
Heat capacity at 298.15 K (cal/mol K): 25.67
Atomization energy at 0 K (kcal/mol): -1558.8484451651
Atomization energy at 298.15 K (kcal/mol): -1569.122650022
Atomization enthalpy at 298.15 K (kcal/mol): -1578.013197534
Atomization free energy at 298.15 K (kcal/mol): -1450.345236466