Molecule SMILES: O=CC1C2OC2C2CN12
Rotational constants A, B, C (GHz): 2.88055, 1.76181, 1.4072
Dipole moment mu (Debye): 3.3469
Isotropic polarizability alpha (Bohr^3): 67.53
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 927.8423
Zero-point vibrational energy (Hartree): 0.124495
Internal energy at 0 K (Hartree): -437.838559
Internal energy at 298.15 K (Hartree): -437.831483
Enthalpy at 298.15 K (Hartree): -437.830539
Free energy at 298.15 K (Hartree): -437.870258
Heat capacity at 298.15 K (cal/mol K): 27.293
Atomization energy at 0 K (kcal/mol): -1595.753504473
Atomization energy at 298.15 K (kcal/mol): -1605.533859747
Atomization enthalpy at 298.15 K (kcal/mol): -1614.42377975
Atomization free energy at 298.15 K (kcal/mol): -1485.882326154