Molecule SMILES: N=COCC1C2CCC12
Rotational constants A, B, C (GHz): 4.52834, 0.77876, 0.76146
Dipole moment mu (Debye): 3.4088
Isotropic polarizability alpha (Bohr^3): 82.17
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 1563.422
Zero-point vibrational energy (Hartree): 0.171314
Internal energy at 0 K (Hartree): -403.108703
Internal energy at 298.15 K (Hartree): -403.099774
Enthalpy at 298.15 K (Hartree): -403.09883
Free energy at 298.15 K (Hartree): -403.144594
Heat capacity at 298.15 K (cal/mol K): 32.258
Atomization energy at 0 K (kcal/mol): -1901.261908704
Atomization energy at 298.15 K (kcal/mol): -1913.434328286
Atomization enthalpy at 298.15 K (kcal/mol): -1924.696232309
Atomization free energy at 298.15 K (kcal/mol): -1767.535348241