Molecule SMILES: CN1CC2COC2C1=O
Rotational constants A, B, C (GHz): 2.81991, 1.59983, 1.17406
Dipole moment mu (Debye): 4.9372
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1067.6292
Zero-point vibrational energy (Hartree): 0.149309
Internal energy at 0 K (Hartree): -439.104236
Internal energy at 298.15 K (Hartree): -439.096178
Enthalpy at 298.15 K (Hartree): -439.095234
Free energy at 298.15 K (Hartree): -439.137261
Heat capacity at 298.15 K (cal/mol K): 29.492
Atomization energy at 0 K (kcal/mol): -1762.1255931521
Atomization energy at 298.15 K (kcal/mol): -1773.066840076
Atomization enthalpy at 298.15 K (kcal/mol): -1783.142752089
Atomization free energy at 298.15 K (kcal/mol): -1639.715529995