Molecule SMILES: ON=C1CN2CC(O)C12
Rotational constants A, B, C (GHz): 2.70947, 1.42242, 1.09186
Dipole moment mu (Debye): 1.3743
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1109.4513
Zero-point vibrational energy (Hartree): 0.135584
Internal energy at 0 K (Hartree): -455.042636
Internal energy at 298.15 K (Hartree): -455.034466
Enthalpy at 298.15 K (Hartree): -455.033522
Free energy at 298.15 K (Hartree): -455.075722
Heat capacity at 298.15 K (cal/mol K): 31.098
Atomization energy at 0 K (kcal/mol): -1574.866867408
Atomization energy at 298.15 K (kcal/mol): -1584.8486530711
Atomization enthalpy at 298.15 K (kcal/mol): -1594.331569079
Atomization free energy at 298.15 K (kcal/mol): -1458.872456267