Molecule SMILES: CCC1CC(=O)OC1=N
Rotational constants A, B, C (GHz): 2.90803, 1.23042, 0.96466
Dipole moment mu (Debye): 2.5805
Isotropic polarizability alpha (Bohr^3): 73.64
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1239.4665
Zero-point vibrational energy (Hartree): 0.147919
Internal energy at 0 K (Hartree): -439.15278
Internal energy at 298.15 K (Hartree): -439.144179
Enthalpy at 298.15 K (Hartree): -439.143235
Free energy at 298.15 K (Hartree): -439.18682
Heat capacity at 298.15 K (cal/mol K): 31.62
Atomization energy at 0 K (kcal/mol): -1792.5873900481
Atomization energy at 298.15 K (kcal/mol): -1803.1878995851
Atomization enthalpy at 298.15 K (kcal/mol): -1813.2638115981
Atomization free energy at 298.15 K (kcal/mol): -1670.8142485261