Molecule SMILES: C1C(=CC(=O)N1)CCO
Rotational constants A, B, C (GHz): 5.05038, 0.73832, 0.68109
Dipole moment mu (Debye): 4.611
Isotropic polarizability alpha (Bohr^3): 76.22
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1607.7622
Zero-point vibrational energy (Hartree): 0.147657
Internal energy at 0 K (Hartree): -439.12986
Internal energy at 298.15 K (Hartree): -439.120507
Enthalpy at 298.15 K (Hartree): -439.119563
Free energy at 298.15 K (Hartree): -439.165565
Heat capacity at 298.15 K (cal/mol K): 32.814
Atomization energy at 0 K (kcal/mol): -1778.2048837681
Atomization energy at 298.15 K (kcal/mol): -1788.333506537
Atomization enthalpy at 298.15 K (kcal/mol): -1798.4094185501
Atomization free energy at 298.15 K (kcal/mol): -1657.4765447311