Molecule SMILES: CC1C(O)C2NC2C1O
Rotational constants A, B, C (GHz): 2.12401, 1.87894, 1.32101
Dipole moment mu (Debye): 3.4644
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0531
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 1040.3448
Zero-point vibrational energy (Hartree): 0.172525
Internal energy at 0 K (Hartree): -440.266141
Internal energy at 298.15 K (Hartree): -440.257736
Enthalpy at 298.15 K (Hartree): -440.256792
Free energy at 298.15 K (Hartree): -440.298953
Heat capacity at 298.15 K (cal/mol K): 33.361
Atomization energy at 0 K (kcal/mol): -1863.379817883
Atomization energy at 298.15 K (kcal/mol): -1875.880424672
Atomization enthalpy at 298.15 K (kcal/mol): -1887.142328695
Atomization free energy at 298.15 K (kcal/mol): -1727.465133537