Molecule SMILES: N=C1OCC(=O)C2CC12
Rotational constants A, B, C (GHz): 2.95172, 1.52315, 1.16674
Dipole moment mu (Debye): 1.3138
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1037.7316
Zero-point vibrational energy (Hartree): 0.125479
Internal energy at 0 K (Hartree): -437.90422
Internal energy at 298.15 K (Hartree): -437.896678
Enthalpy at 298.15 K (Hartree): -437.895734
Free energy at 298.15 K (Hartree): -437.936796
Heat capacity at 298.15 K (cal/mol K): 28.521
Atomization energy at 0 K (kcal/mol): -1636.956372922
Atomization energy at 298.15 K (kcal/mol): -1646.444309002
Atomization enthalpy at 298.15 K (kcal/mol): -1655.334229005
Atomization free energy at 298.15 K (kcal/mol): -1527.6355199961