Molecule SMILES: OCC12CCC1NC2=O
Rotational constants A, B, C (GHz): 2.34325, 1.66822, 1.22649
Dipole moment mu (Debye): 4.2567
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1058.0365
Zero-point vibrational energy (Hartree): 0.148638
Internal energy at 0 K (Hartree): -439.088954
Internal energy at 298.15 K (Hartree): -439.080704
Enthalpy at 298.15 K (Hartree): -439.07976
Free energy at 298.15 K (Hartree): -439.121873
Heat capacity at 298.15 K (cal/mol K): 31.28
Atomization energy at 0 K (kcal/mol): -1752.5360006141
Atomization energy at 298.15 K (kcal/mol): -1763.3567658101
Atomization enthalpy at 298.15 K (kcal/mol): -1773.432677823
Atomization free energy at 298.15 K (kcal/mol): -1630.059421503