Molecule SMILES: CC1(O)C2NC2C2NC12
Rotational constants A, B, C (GHz): 2.42968, 1.77237, 1.51987
Dipole moment mu (Debye): 1.5721
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 973.3695
Zero-point vibrational energy (Hartree): 0.160029
Internal energy at 0 K (Hartree): -419.150876
Internal energy at 298.15 K (Hartree): -419.142941
Enthalpy at 298.15 K (Hartree): -419.141996
Free energy at 298.15 K (Hartree): -419.182631
Heat capacity at 298.15 K (cal/mol K): 32.318
Atomization energy at 0 K (kcal/mol): -1779.121674417
Atomization energy at 298.15 K (kcal/mol): -1791.0286576921
Atomization enthalpy at 298.15 K (kcal/mol): -1801.696938201
Atomization free energy at 298.15 K (kcal/mol): -1649.1771106971