Molecule SMILES: C1C2N1C1COCC=C21
Rotational constants A, B, C (GHz): 3.38632, 1.58497, 1.29189
Dipole moment mu (Debye): 1.2596
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 997.708
Zero-point vibrational energy (Hartree): 0.14969
Internal energy at 0 K (Hartree): -401.878174
Internal energy at 298.15 K (Hartree): -401.871079
Enthalpy at 298.15 K (Hartree): -401.870135
Free energy at 298.15 K (Hartree): -401.909743
Heat capacity at 298.15 K (cal/mol K): 28.294
Atomization energy at 0 K (kcal/mol): -1756.945506357
Atomization energy at 298.15 K (kcal/mol): -1768.4916719571
Atomization enthalpy at 298.15 K (kcal/mol): -1778.56758397
Atomization free energy at 298.15 K (kcal/mol): -1633.877813768