Molecule SMILES: CC1=NC2CC2(O)CO1
Rotational constants A, B, C (GHz): 3.65643, 1.29467, 1.10583
Dipole moment mu (Debye): 1.3858
Isotropic polarizability alpha (Bohr^3): 73.62
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1126.8888
Zero-point vibrational energy (Hartree): 0.147412
Internal energy at 0 K (Hartree): -439.087261
Internal energy at 298.15 K (Hartree): -439.078898
Enthalpy at 298.15 K (Hartree): -439.077954
Free energy at 298.15 K (Hartree): -439.119837
Heat capacity at 298.15 K (cal/mol K): 32.183
Atomization energy at 0 K (kcal/mol): -1751.4736278771
Atomization energy at 298.15 K (kcal/mol): -1762.223484556
Atomization enthalpy at 298.15 K (kcal/mol): -1772.299396569
Atomization free energy at 298.15 K (kcal/mol): -1628.7818131791