Molecule SMILES: O=CN1C2C1C1OCC21
Rotational constants A, B, C (GHz): 4.02754, 1.20667, 1.17299
Dipole moment mu (Debye): 4.4748
Isotropic polarizability alpha (Bohr^3): 70.52
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1073.8695
Zero-point vibrational energy (Hartree): 0.12447
Internal energy at 0 K (Hartree): -437.814722
Internal energy at 298.15 K (Hartree): -437.807608
Enthalpy at 298.15 K (Hartree): -437.806664
Free energy at 298.15 K (Hartree): -437.846589
Heat capacity at 298.15 K (cal/mol K): 27.162
Atomization energy at 0 K (kcal/mol): -1580.7955724401
Atomization energy at 298.15 K (kcal/mol): -1590.5520823721
Atomization enthalpy at 298.15 K (kcal/mol): -1599.442002375
Atomization free energy at 298.15 K (kcal/mol): -1471.029815633