Molecule SMILES: N=COC12CC(C1)CC2
Rotational constants A, B, C (GHz): 4.05307, 1.06385, 1.01589
Dipole moment mu (Debye): 3.5986
Isotropic polarizability alpha (Bohr^3): 81.05
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1248.7172
Zero-point vibrational energy (Hartree): 0.172861
Internal energy at 0 K (Hartree): -403.140208
Internal energy at 298.15 K (Hartree): -403.132255
Enthalpy at 298.15 K (Hartree): -403.131311
Free energy at 298.15 K (Hartree): -403.173187
Heat capacity at 298.15 K (cal/mol K): 31.034
Atomization energy at 0 K (kcal/mol): -1921.031579749
Atomization energy at 298.15 K (kcal/mol): -1933.816448115
Atomization enthalpy at 298.15 K (kcal/mol): -1945.078352138
Atomization free energy at 298.15 K (kcal/mol): -1785.477713078