Molecule SMILES: CC1(O)C2NC11CNC21
Rotational constants A, B, C (GHz): 2.64958, 1.81854, 1.48848
Dipole moment mu (Debye): 0.7932
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.2085
LUMO energy (Hartree): 0.0525
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 965.6764
Zero-point vibrational energy (Hartree): 0.158348
Internal energy at 0 K (Hartree): -419.027556
Internal energy at 298.15 K (Hartree): -419.019445
Enthalpy at 298.15 K (Hartree): -419.0185
Free energy at 298.15 K (Hartree): -419.059407
Heat capacity at 298.15 K (cal/mol K): 32.885
Atomization energy at 0 K (kcal/mol): -1701.737264537
Atomization energy at 298.15 K (kcal/mol): -1713.533806228
Atomization enthalpy at 298.15 K (kcal/mol): -1724.202086737
Atomization free energy at 298.15 K (kcal/mol): -1571.852941681