Molecule SMILES: N=C1OC2CC1C(=O)C2
Rotational constants A, B, C (GHz): 2.54138, 1.83739, 1.42978
Dipole moment mu (Debye): 4.1668
Isotropic polarizability alpha (Bohr^3): 69.58
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 936.0979
Zero-point vibrational energy (Hartree): 0.12671
Internal energy at 0 K (Hartree): -437.928961
Internal energy at 298.15 K (Hartree): -437.922249
Enthalpy at 298.15 K (Hartree): -437.921305
Free energy at 298.15 K (Hartree): -437.960128
Heat capacity at 298.15 K (cal/mol K): 26.973
Atomization energy at 0 K (kcal/mol): -1652.4815730911
Atomization energy at 298.15 K (kcal/mol): -1662.490341641
Atomization enthalpy at 298.15 K (kcal/mol): -1671.380261644
Atomization free energy at 298.15 K (kcal/mol): -1542.276559984