Molecule SMILES: N=C1OCC2CC2C1=O
Rotational constants A, B, C (GHz): 2.51218, 1.82181, 1.26168
Dipole moment mu (Debye): 5.2733
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0564
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 991.171
Zero-point vibrational energy (Hartree): 0.125854
Internal energy at 0 K (Hartree): -437.897921
Internal energy at 298.15 K (Hartree): -437.890584
Enthalpy at 298.15 K (Hartree): -437.88964
Free energy at 298.15 K (Hartree): -437.929922
Heat capacity at 298.15 K (cal/mol K): 28.304
Atomization energy at 0 K (kcal/mol): -1633.003693731
Atomization energy at 298.15 K (kcal/mol): -1642.6202691561
Atomization enthalpy at 298.15 K (kcal/mol): -1651.510189159
Atomization free energy at 298.15 K (kcal/mol): -1523.32202313