Molecule SMILES: OC1CC(OC=N)C1O
Rotational constants A, B, C (GHz): 2.20559, 1.57584, 1.47563
Dipole moment mu (Debye): 2.4879
Isotropic polarizability alpha (Bohr^3): 68.44
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1010.9478
Zero-point vibrational energy (Hartree): 0.148203
Internal energy at 0 K (Hartree): -476.203443
Internal energy at 298.15 K (Hartree): -476.195182
Enthalpy at 298.15 K (Hartree): -476.194237
Free energy at 298.15 K (Hartree): -476.236037
Heat capacity at 298.15 K (cal/mol K): 31.859
Atomization energy at 0 K (kcal/mol): -1687.7030257521
Atomization energy at 298.15 K (kcal/mol): -1698.51626084
Atomization enthalpy at 298.15 K (kcal/mol): -1708.591545344
Atomization free energy at 298.15 K (kcal/mol): -1564.7664825441