Molecule SMILES: OCC12NC1CC2C=O
Rotational constants A, B, C (GHz): 2.10833, 1.79386, 1.17299
Dipole moment mu (Debye): 4.1601
Isotropic polarizability alpha (Bohr^3): 72.29
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 1076.0759
Zero-point vibrational energy (Hartree): 0.147084
Internal energy at 0 K (Hartree): -439.041726
Internal energy at 298.15 K (Hartree): -439.033257
Enthalpy at 298.15 K (Hartree): -439.032312
Free energy at 298.15 K (Hartree): -439.074995
Heat capacity at 298.15 K (cal/mol K): 31.65
Atomization energy at 0 K (kcal/mol): -1722.900005562
Atomization energy at 298.15 K (kcal/mol): -1733.5833462871
Atomization enthalpy at 298.15 K (kcal/mol): -1743.658630791
Atomization free energy at 298.15 K (kcal/mol): -1600.643054601