Molecule SMILES: OC12CN3CC1C3C2=O
Rotational constants A, B, C (GHz): 2.79012, 1.88318, 1.49981
Dipole moment mu (Debye): 2.0801
Isotropic polarizability alpha (Bohr^3): 67.95
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 896.6271
Zero-point vibrational energy (Hartree): 0.125668
Internal energy at 0 K (Hartree): -437.82986
Internal energy at 298.15 K (Hartree): -437.823001
Enthalpy at 298.15 K (Hartree): -437.822057
Free energy at 298.15 K (Hartree): -437.860868
Heat capacity at 298.15 K (cal/mol K): 27.644
Atomization energy at 0 K (kcal/mol): -1590.294803682
Atomization energy at 298.15 K (kcal/mol): -1600.211328409
Atomization enthalpy at 298.15 K (kcal/mol): -1609.101248412
Atomization free energy at 298.15 K (kcal/mol): -1479.990016644