Molecule SMILES: N=C1OC(=O)CC2CC12
Rotational constants A, B, C (GHz): 2.38929, 1.83128, 1.20774
Dipole moment mu (Debye): 3.3511
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1013.6979
Zero-point vibrational energy (Hartree): 0.125923
Internal energy at 0 K (Hartree): -437.929426
Internal energy at 298.15 K (Hartree): -437.922137
Enthalpy at 298.15 K (Hartree): -437.921193
Free energy at 298.15 K (Hartree): -437.961447
Heat capacity at 298.15 K (cal/mol K): 28.179
Atomization energy at 0 K (kcal/mol): -1652.773364776
Atomization energy at 298.15 K (kcal/mol): -1662.4200606331
Atomization enthalpy at 298.15 K (kcal/mol): -1671.309980636
Atomization free energy at 298.15 K (kcal/mol): -1543.104244355