Molecule SMILES: O=C1NC2CC1C1NC21
Rotational constants A, B, C (GHz): 3.3426, 1.65964, 1.50946
Dipole moment mu (Debye): 3.3975
Isotropic polarizability alpha (Bohr^3): 70.25
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 907.6912
Zero-point vibrational energy (Hartree): 0.140688
Internal energy at 0 K (Hartree): -418.01773
Internal energy at 298.15 K (Hartree): -418.011468
Enthalpy at 298.15 K (Hartree): -418.010524
Free energy at 298.15 K (Hartree): -418.048098
Heat capacity at 298.15 K (cal/mol K): 26.647
Atomization energy at 0 K (kcal/mol): -1695.913981017
Atomization energy at 298.15 K (kcal/mol): -1707.0936813611
Atomization enthalpy at 298.15 K (kcal/mol): -1716.576597369
Atomization free energy at 298.15 K (kcal/mol): -1578.470024086