Molecule SMILES: OC1C2CCN2C1=O
Rotational constants A, B, C (GHz): 3.07449, 2.36864, 1.68726
Dipole moment mu (Debye): 2.2596
Isotropic polarizability alpha (Bohr^3): 60.63
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 783.8533
Zero-point vibrational energy (Hartree): 0.119585
Internal energy at 0 K (Hartree): -399.777434
Internal energy at 298.15 K (Hartree): -399.770392
Enthalpy at 298.15 K (Hartree): -399.769448
Free energy at 298.15 K (Hartree): -399.808805
Heat capacity at 298.15 K (cal/mol K): 25.98
Atomization energy at 0 K (kcal/mol): -1461.2450677961
Atomization energy at 298.15 K (kcal/mol): -1470.157578123
Atomization enthalpy at 298.15 K (kcal/mol): -1478.45512963
Atomization free energy at 298.15 K (kcal/mol): -1360.2951849301